/DETA_CO2_terminal DETA_CO2_terminal_C1_1

GENERAL INFO

Title:	/DETA_CO2_terminal DETA_CO2_terminal_C1_1
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/322347
Program:	Gaussian 03 AM64L-G03RevD.02
Author:	Pye, Cory
Formula:	C5H13N3O2
Calculation type:	Geometry optimization Minimum
Method(s):	RHF RMP2-FC
Temperature	298.150 298.150 298.150 298.150 298.150 298.150 K
Pressure	1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity:

0 1

Full point group


Full point group		NOp

JOB |

Energies

Energy	Value	Units
SCF Done:	-503.494948297	Eh

Energy	Value	Units
H3ACC	109.36986079	Eh
H3BCC	108.98265161	Eh
H4ACC	109.46517099	Eh
H4BCC	108.89812335	Eh
N2CC	109.75787995	Eh
N3CC	111.53327405	Eh
H3ACCN	188.63047613	Eh
H3BCCN	-53.61207055	Eh
H4ACCN	-187.32519715	Eh
H4BCCN	54.46584255	Eh
N2CCN	64.58927467	Eh
H2NANCC	184.61361427	Eh
H2NBNCC	72.52369159	Eh
N3CCN	-63.92457343	Eh
H3NANCC	-225.63236198	Eh
C5NCC	-91.10154184	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
1.1639	-0.7873	1.3956	1.9804

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-50.1198	-58.0874	-53.2066	8.4504	1.4417	2.6044

JOB |

Energies

Energy	Value	Units
SCF Done:	-503.494948297	Eh
Zero-point correction	0.233981	Eh
Thermal correction to Energy	0.245082	Eh
Thermal correction to Enthalpy	0.246027	Eh
Thermal correction to Gibbs Free Energy	0.195046	Eh
Sum of electronic and zero-point Energies	-503.260968	Eh
Sum of electronic and thermal Energies	-503.249866	Eh
Sum of electronic and thermal Enthalpies	-503.248922	Eh
Sum of electronic and thermal Free Energies	-503.299902	Eh

Energy	Value	Units
H3ACC	109.36986079	Eh
H3BCC	108.98265161	Eh
H4ACC	109.46517099	Eh
H4BCC	108.89812335	Eh
N2CC	109.75787995	Eh
N3CC	111.53327405	Eh
H3ACCN	188.63047613	Eh
H3BCCN	-53.61207055	Eh
H4ACCN	-187.32519715	Eh
H4BCCN	54.46584255	Eh
N2CCN	64.58927467	Eh
H2NANCC	184.61361427	Eh
H2NBNCC	72.52369159	Eh
N3CCN	-63.92457343	Eh
H3NANCC	-225.63236198	Eh
C5NCC	-91.10154184	Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
1.1639	-0.7873	1.3956	1.9804

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-50.1198	-58.0874	-53.2066	8.4504	1.4417	2.6044

JOB |

Energies

Energy	Value	Units
SCF Done:	-507.155724613	Eh

Energy	Value	Units
H3ACC	110.03429138	Eh
H3BCC	107.89524497	Eh
H4ACC	110.45061939	Eh
H4BCC	108.47491468	Eh
N2CC	108.86751466	Eh
N3CC	111.93501826	Eh
H3ACCN	185.07214464	Eh
H3BCCN	-56.65151239	Eh
H4ACCN	-183.96439378	Eh
H4BCCN	55.88511137	Eh
N2CCN	60.11820246	Eh
H2NANCC	200.75426402	Eh
H2NBNCC	72.0239882	Eh
N3CCN	-62.32063679	Eh
H3NANCC	-261.43937988	Eh
C5NCC	-80.89258732	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
2.5391	-1.2788	0.9365	2.9932

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-56.2464	-63.8543	-55.8289	10.8629	-1.8184	1.1605

JOB |

Energies

Energy	Value	Units
SCF Done:	-507.155724613	Eh
Zero-point correction	0.215303	Eh
Thermal correction to Energy	0.226194	Eh
Thermal correction to Enthalpy	0.227138	Eh
Thermal correction to Gibbs Free Energy	0.177243	Eh
Sum of electronic and zero-point Energies	-506.940421	Eh
Sum of electronic and thermal Energies	-506.929530	Eh
Sum of electronic and thermal Enthalpies	-506.928586	Eh
Sum of electronic and thermal Free Energies	-506.978482	Eh

Energy	Value	Units
H3ACC	110.03429138	Eh
H3BCC	107.89524497	Eh
H4ACC	110.45061939	Eh
H4BCC	108.47491468	Eh
N2CC	108.86751466	Eh
N3CC	111.93501826	Eh
H3ACCN	185.07214464	Eh
H3BCCN	-56.65151239	Eh
H4ACCN	-183.96439378	Eh
H4BCCN	55.88511137	Eh
N2CCN	60.11820246	Eh
H2NANCC	200.75426402	Eh
H2NBNCC	72.0239882	Eh
N3CCN	-62.32063679	Eh
H3NANCC	-261.43937988	Eh
C5NCC	-80.89258732	Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
2.5391	-1.2788	0.9365	2.9932

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-56.2464	-63.8543	-55.8289	10.8629	-1.8184	1.1605

JOB |

Energies

Energy	Value	Units
SCF Done:	-509.993436444	Eh

Energy	Value	Units
H3ACC	109.17702541	Eh
H3BCC	108.54824289	Eh
H4ACC	110.08009682	Eh
H4BCC	108.98410283	Eh
N2CC	110.20520861	Eh
N3CC	113.63424512	Eh
H3ACCN	187.80373294	Eh
H3BCCN	-55.25255682	Eh
H4ACCN	-183.43799053	Eh
H4BCCN	58.19565877	Eh
N2CCN	62.86884384	Eh
H2NANCC	192.68389704	Eh
H2NBNCC	73.747702	Eh
N3CCN	-61.04598692	Eh
H3NANCC	-268.59904059	Eh
C5NCC	-87.15834447	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
2.7854	-1.6839	1.2150	3.4742

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-55.4728	-64.1367	-56.9703	10.5320	-1.9353	1.8434

JOB |

Energies

Energy	Value	Units
SCF Done:	-509.993436444	Eh
Zero-point correction	0.217371	Eh
Thermal correction to Energy	0.228337	Eh
Thermal correction to Enthalpy	0.229282	Eh
Thermal correction to Gibbs Free Energy	0.178816	Eh
Sum of electronic and zero-point Energies	-509.776066	Eh
Sum of electronic and thermal Energies	-509.765099	Eh
Sum of electronic and thermal Enthalpies	-509.764155	Eh
Sum of electronic and thermal Free Energies	-509.814620	Eh

Energy	Value	Units
H3ACC	109.17702541	Eh
H3BCC	108.54824289	Eh
H4ACC	110.08009682	Eh
H4BCC	108.98410283	Eh
N2CC	110.20520861	Eh
N3CC	113.63424512	Eh
H3ACCN	187.80373294	Eh
H3BCCN	-55.25255682	Eh
H4ACCN	-183.43799053	Eh
H4BCCN	58.19565877	Eh
N2CCN	62.86884384	Eh
H2NANCC	192.68389704	Eh
H2NBNCC	73.747702	Eh
N3CCN	-61.04598692	Eh
H3NANCC	-268.59904059	Eh
C5NCC	-87.15834447	Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
2.7854	-1.6839	1.2150	3.4742

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-55.4728	-64.1367	-56.9703	10.5320	-1.9353	1.8434

JOB |

Energies

Energy	Value	Units
SCF Done:	-510.009521270	Eh

Energy	Value	Units
H3ACC	109.06431459	Eh
H3BCC	108.72130667	Eh
H4ACC	109.98082638	Eh
H4BCC	109.13287396	Eh
N2CC	110.35445544	Eh
N3CC	113.66989224	Eh
H3ACCN	187.48650607	Eh
H3BCCN	-55.40779337	Eh
H4ACCN	-182.45905994	Eh
H4BCCN	59.08853461	Eh
N2CCN	62.86391837	Eh
H2NANCC	193.67685278	Eh
H2NBNCC	73.80306932	Eh
N3CCN	-60.14014522	Eh
H3NANCC	-268.50799898	Eh
C5NCC	-87.97845634	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
2.9251	-2.0346	1.2611	3.7797

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-57.1036	-65.5485	-58.0736	10.8418	-2.1141	1.9144

JOB |

Energies

Energy	Value	Units
Zero-point correction	0.216920	Eh
Thermal correction to Energy	0.227915	Eh
Thermal correction to Enthalpy	0.228860	Eh
Thermal correction to Gibbs Free Energy	0.178327	Eh
Sum of electronic and zero-point Energies	-509.792601	Eh
Sum of electronic and thermal Energies	-509.781606	Eh
Sum of electronic and thermal Enthalpies	-509.780662	Eh
Sum of electronic and thermal Free Energies	-509.831194	Eh

Energy	Value	Units
H3ACC	109.06431459	Eh
H3BCC	108.72130667	Eh
H4ACC	109.98082638	Eh
H4BCC	109.13287396	Eh
N2CC	110.35445544	Eh
N3CC	113.66989224	Eh
H3ACCN	187.48650607	Eh
H3BCCN	-55.40779337	Eh
H4ACCN	-182.45905994	Eh
H4BCCN	59.08853461	Eh
N2CCN	62.86391837	Eh
H2NANCC	193.67685278	Eh
H2NBNCC	73.80306932	Eh
N3CCN	-60.14014522	Eh
H3NANCC	-268.50799898	Eh
C5NCC	-87.97845634	Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
2.9251	-2.0346	1.2611	3.7797

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-57.1036	-65.5485	-58.0736	10.8418	-2.1141	1.9144

JOB |

Energies

Energy	Value	Units
SCF Done:	-509.986689340	Eh


alpha-alpha	T2 =	0.5999723908e-01	E2 =	-0.1940809760e+00
alpha-beta	T2 =	0.3367566674e+00	E2 =	-0.1103898629e+01
beta-beta	T2 =	0.5999723908e-01	E2 =	-0.1940809760e+00
	ANorm	0.1206959463e+01
	E2	-0.1492060581e+01
	EUMP2	-0.51147874992095e+03

Energy	Value	Units
H3ACC	109.65182132	Eh
H3BCC	108.35502904	Eh
H4ACC	110.76268755	Eh
H4BCC	109.13498494	Eh
N2CC	108.95584477	Eh
N3CC	112.69089993	Eh
H3ACCN	186.23939886	Eh
H3BCCN	-56.34575139	Eh
H4ACCN	-181.23060334	Eh
H4BCCN	59.45140828	Eh
N2CCN	60.74261441	Eh
H2NANCC	192.05925005	Eh
H2NBNCC	75.45259537	Eh
N3CCN	-59.30811544	Eh
H3NANCC	-270.78218935	Eh
C5NCC	-81.16271848	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
2.8140	-1.4880	1.3299	3.4498

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-56.2603	-64.2319	-57.1837	10.2363	-1.8177	2.1852

JOB |

Energies

Energy	Value	Units
SCF Done:	-509.986689340	Eh
Zero-point correction	0.205536	Eh
Thermal correction to Energy	0.216892	Eh
Thermal correction to Enthalpy	0.217836	Eh
Thermal correction to Gibbs Free Energy	0.166592	Eh
Sum of electronic and zero-point Energies	-511.273214	Eh
Sum of electronic and thermal Energies	-511.261858	Eh
Sum of electronic and thermal Enthalpies	-511.260914	Eh
Sum of electronic and thermal Free Energies	-511.312158	Eh


alpha-alpha	T2 =	0.5999723824e-01	E2 =	-0.1940809742e+00
alpha-beta	T2 =	0.3367566636e+00	E2 =	-0.1103898621e+01
beta-beta	T2 =	0.5999723824e-01	E2 =	-0.1940809742e+00
	ANorm	0.1706898439e+01
	E2	-0.1492060570e+01
	EUMP2	-0.51147874990932e+03

Energy	Value	Units
H3ACC	109.65182132	Eh
H3BCC	108.35502904	Eh
H4ACC	110.76268755	Eh
H4BCC	109.13498494	Eh
N2CC	108.95584477	Eh
N3CC	112.69089993	Eh
H3ACCN	186.23939886	Eh
H3BCCN	-56.34575139	Eh
H4ACCN	-181.23060334	Eh
H4BCCN	59.45140828	Eh
N2CCN	60.74261441	Eh
H2NANCC	192.05925005	Eh
H2NBNCC	75.45259537	Eh
N3CCN	-59.30811544	Eh
H3NANCC	-270.78218935	Eh
C5NCC	-81.16271848	Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
2.8140	-1.4880	1.3299	3.4498

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-56.2603	-64.2319	-57.1837	10.2363	-1.8177	2.1852

JOB |

Energies

Energy	Value	Units
SCF Done:	-510.002199945	Eh


alpha-alpha	T2 =	0.6265290738e-01	E2 =	-0.1980417506e+00
alpha-beta	T2 =	0.3471873214e+00	E2 =	-0.1121076239e+01
beta-beta	T2 =	0.6265290738e-01	E2 =	-0.1980417506e+00
	ANorm	0.1213463282e+01
	E2	-0.1517159740e+01
	EUMP2	-0.51151935968502e+03

Energy	Value	Units
H3ACC	109.52524651	Eh
H3BCC	108.64290136	Eh
H4ACC	110.73490684	Eh
H4BCC	109.28732867	Eh
N2CC	108.94832105	Eh
N3CC	112.67041119	Eh
H3ACCN	185.92893743	Eh
H3BCCN	-56.28035766	Eh
H4ACCN	-179.41002007	Eh
H4BCCN	61.01133843	Eh
N2CCN	60.90321951	Eh
H2NANCC	194.94479066	Eh
H2NBNCC	76.10217218	Eh
N3CCN	-57.46695996	Eh
H3NANCC	-270.08471513	Eh
C5NCC	-79.327227	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
2.9494	-1.8769	1.3436	3.7452

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-58.0919	-65.5683	-58.0632	10.3181	-2.1880	2.3856

JOB |

Energies

Energy	Value	Units
SCF Done:	-510.002199946	Eh
Zero-point correction	0.204358	Eh
Thermal correction to Energy	0.215766	Eh
Thermal correction to Enthalpy	0.216710	Eh
Thermal correction to Gibbs Free Energy	0.165435	Eh
Sum of electronic and zero-point Energies	-511.315001	Eh
Sum of electronic and thermal Energies	-511.303594	Eh
Sum of electronic and thermal Enthalpies	-511.302649	Eh
Sum of electronic and thermal Free Energies	-511.353925	Eh


alpha-alpha	T2 =	0.6265290690e-01	E2 =	-0.1980417492e+00
alpha-beta	T2 =	0.3471873186e+00	E2 =	-0.1121076232e+01
beta-beta	T2 =	0.6265290690e-01	E2 =	-0.1980417492e+00
	ANorm	0.1716096228e+01
	E2	-0.1517159730e+01
	EUMP2	-0.51151935967586e+03

Energy	Value	Units
H3ACC	109.52524651	Eh
H3BCC	108.64290136	Eh
H4ACC	110.73490684	Eh
H4BCC	109.28732867	Eh
N2CC	108.94832105	Eh
N3CC	112.67041119	Eh
H3ACCN	185.92893743	Eh
H3BCCN	-56.28035766	Eh
H4ACCN	-179.41002007	Eh
H4BCCN	61.01133843	Eh
N2CCN	60.90321951	Eh
H2NANCC	194.94479066	Eh
H2NBNCC	76.10217218	Eh
N3CCN	-57.46695996	Eh
H3NANCC	-270.08471513	Eh
C5NCC	-79.327227	Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
2.9494	-1.8769	1.3436	3.7452

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-58.0919	-65.5683	-58.0632	10.3181	-2.1880	2.3856

Report data

Creative Commons License

This HTML file

Creative Commons License