/DETA/DETA_Cs_6 DETA_Cs_6

GENERAL INFO

Title:	/DETA/DETA_Cs_6 DETA_Cs_6
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/322366
Program:	Gaussian 03 AM64L-G03RevD.02
Author:	Pye, Cory
Formula:	C4H13N3
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:	-318.395959707	Eh

Energy	Value	Units
H3ACC	109.34792035	Eh
H3BCC	108.94177003	Eh
N2CC	109.86195061	Eh
H3ACCN	189.71516449	Eh
H3BCCN	-52.5661812	Eh
N2CCN	65.68613984	Eh
H2NANCC	184.57375784	Eh
H2NBNCC	72.49733748	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
-1.1298	-1.6025	0.0000	1.9608

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-42.5275	-43.8568	-28.4230	0.9983	0.0000	0.0000

JOB |

Energies

Energy	Value	Units
SCF Done:	-318.395959707	Eh
Zero-point correction	0.218378	Eh
Thermal correction to Energy	0.226903	Eh
Thermal correction to Enthalpy	0.227848	Eh
Thermal correction to Gibbs Free Energy	0.184560	Eh
Sum of electronic and zero-point Energies	-318.177582	Eh
Sum of electronic and thermal Energies	-318.169056	Eh
Sum of electronic and thermal Enthalpies	-318.168112	Eh
Sum of electronic and thermal Free Energies	-318.211399	Eh

Energy	Value	Units
H3ACC	109.34792035	Eh
H3BCC	108.94177003	Eh
N2CC	109.86195061	Eh
H3ACCN	189.71516449	Eh
H3BCCN	-52.5661812	Eh
N2CCN	65.68613984	Eh
H2NANCC	184.57375784	Eh
H2NBNCC	72.49733748	Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
-1.1298	-1.6025	0.0000	1.9608

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-42.5275	-43.8568	-28.4230	0.9983	0.0000	0.0000

JOB |

Energies

Energy	Value	Units
SCF Done:	-320.564845739	Eh

Energy	Value	Units
H3ACC	109.94856045	Eh
H3BCC	107.75307559	Eh
N2CC	109.12230648	Eh
H3ACCN	186.79579227	Eh
H3BCCN	-55.09983477	Eh
N2CCN	61.77365589	Eh
H2NANCC	200.4889482	Eh
H2NBNCC	71.09916462	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
-1.1255	-0.3691	0.0000	1.1845

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-44.0877	-43.9994	-33.3159	-0.0965	0.0000	0.0000

JOB |

Energies

Energy	Value	Units
SCF Done:	-320.564845739	Eh
Zero-point correction	0.197809	Eh
Thermal correction to Energy	0.206495	Eh
Thermal correction to Enthalpy	0.207440	Eh
Thermal correction to Gibbs Free Energy	0.164404	Eh
Sum of electronic and zero-point Energies	-320.367037	Eh
Sum of electronic and thermal Energies	-320.358350	Eh
Sum of electronic and thermal Enthalpies	-320.357406	Eh
Sum of electronic and thermal Free Energies	-320.400442	Eh

Energy	Value	Units
H3ACC	109.94856045	Eh
H3BCC	107.75307559	Eh
N2CC	109.12230648	Eh
H3ACCN	186.79579227	Eh
H3BCCN	-55.09983477	Eh
N2CCN	61.77365589	Eh
H2NANCC	200.4889482	Eh
H2NBNCC	71.09916462	Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
-1.1255	-0.3691	0.0000	1.1845

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-44.0877	-43.9994	-33.3159	-0.0965	0.0000	0.0000

JOB |

Energies

Energy	Value	Units
SCF Done:	-322.354892234	Eh

Energy	Value	Units
H3ACC	109.11800852	Eh
H3BCC	108.4939095	Eh
N2CC	110.42142162	Eh
H3ACCN	189.42734764	Eh
H3BCCN	-53.69724715	Eh
N2CCN	64.53452113	Eh
H2NANCC	191.70291816	Eh
H2NBNCC	72.82709228	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
-0.8996	-0.9841	0.0000	1.3333

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-44.7216	-45.8359	-31.8730	0.6920	0.0000	0.0000

JOB |

Energies

Energy	Value	Units
SCF Done:	-322.354892234	Eh
Zero-point correction	0.200029	Eh
Thermal correction to Energy	0.208582	Eh
Thermal correction to Enthalpy	0.209526	Eh
Thermal correction to Gibbs Free Energy	0.166613	Eh
Sum of electronic and zero-point Energies	-322.154864	Eh
Sum of electronic and thermal Energies	-322.146311	Eh
Sum of electronic and thermal Enthalpies	-322.145367	Eh
Sum of electronic and thermal Free Energies	-322.188280	Eh

Energy	Value	Units
H3ACC	109.11800852	Eh
H3BCC	108.4939095	Eh
N2CC	110.42142162	Eh
H3ACCN	189.42734764	Eh
H3BCCN	-53.69724715	Eh
N2CCN	64.53452113	Eh
H2NANCC	191.70291816	Eh
H2NBNCC	72.82709228	Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
-0.8996	-0.9841	0.0000	1.3333

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-44.7216	-45.8359	-31.8730	0.6920	0.0000	0.0000

JOB |

Energies

Energy	Value	Units
SCF Done:	-322.366130787	Eh

Energy	Value	Units
H3ACC	108.99759976	Eh
H3BCC	108.66535213	Eh
N2CC	110.57727065	Eh
H3ACCN	189.30389721	Eh
H3BCCN	-53.65525057	Eh
N2CCN	64.72332044	Eh
H2NANCC	192.5505831	Eh
H2NBNCC	72.6818865	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
-0.7671	-1.1406	0.0000	1.3746

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-45.5306	-46.6689	-33.0530	0.7783	0.0000	0.0000

JOB |

Energies

Energy	Value	Units
Zero-point correction	0.199602	Eh
Thermal correction to Energy	0.208231	Eh
Thermal correction to Enthalpy	0.209175	Eh
Thermal correction to Gibbs Free Energy	0.166067	Eh
Sum of electronic and zero-point Energies	-322.166529	Eh
Sum of electronic and thermal Energies	-322.157900	Eh
Sum of electronic and thermal Enthalpies	-322.156955	Eh
Sum of electronic and thermal Free Energies	-322.200064	Eh

Energy	Value	Units
H3ACC	108.99759976	Eh
H3BCC	108.66535213	Eh
N2CC	110.57727065	Eh
H3ACCN	189.30389721	Eh
H3BCCN	-53.65525057	Eh
N2CCN	64.72332044	Eh
H2NANCC	192.5505831	Eh
H2NBNCC	72.6818865	Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
-0.7671	-1.1406	0.0000	1.3746

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-45.5306	-46.6689	-33.0530	0.7783	0.0000	0.0000

JOB |

Energies

Energy	Value	Units
SCF Done:	-322.352007025	Eh


alpha-alpha	T2 =	0.4012775131e-01	E2 =	-0.1256824536e+00
alpha-beta	T2 =	0.2411429161e+00	E2 =	-0.7654652751e+00
beta-beta	T2 =	0.4012775131e-01	E2 =	-0.1256824536e+00
	ANorm	0.1149520952e+01
	E2	-0.1016830182e+01
	EUMP2	-0.32336883720728e+03

Energy	Value	Units
H3ACC	109.54020999	Eh
H3BCC	108.23700687	Eh
N2CC	109.23702711	Eh
H3ACCN	188.23993003	Eh
H3BCCN	-54.49417699	Eh
N2CCN	62.73111917	Eh
H2NANCC	190.82263897	Eh
H2NBNCC	74.4274333	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
-1.1602	-0.9181	0.0000	1.4795

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-44.7860	-45.9929	-32.1982	0.4213	0.0000	0.0000

JOB |

Energies

Energy	Value	Units
SCF Done:	-322.352007025	Eh
Zero-point correction	0.190238	Eh
Thermal correction to Energy	0.198998	Eh
Thermal correction to Enthalpy	0.199942	Eh
Thermal correction to Gibbs Free Energy	0.156674	Eh
Sum of electronic and zero-point Energies	-323.178600	Eh
Sum of electronic and thermal Energies	-323.169840	Eh
Sum of electronic and thermal Enthalpies	-323.168895	Eh
Sum of electronic and thermal Free Energies	-323.212163	Eh


alpha-alpha	T2 =	0.4012775139e-01	E2 =	-0.1256824542e+00
alpha-beta	T2 =	0.2411429167e+00	E2 =	-0.7654652789e+00
beta-beta	T2 =	0.4012775139e-01	E2 =	-0.1256824542e+00
	ANorm	0.1625668121e+01
	E2	-0.1016830187e+01
	EUMP2	-0.32336883721225e+03

Energy	Value	Units
H3ACC	109.54020999	Eh
H3BCC	108.23700687	Eh
N2CC	109.23702711	Eh
H3ACCN	188.23993003	Eh
H3BCCN	-54.49417699	Eh
N2CCN	62.73111917	Eh
H2NANCC	190.82263897	Eh
H2NBNCC	74.4274333	Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
-1.1602	-0.9181	0.0000	1.4795

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-44.7860	-45.9929	-32.1982	0.4213	0.0000	0.0000

JOB |

Energies

Energy	Value	Units
SCF Done:	-322.363233861	Eh


alpha-alpha	T2 =	0.4200744126e-01	E2 =	-0.1283901872e+00
alpha-beta	T2 =	0.2481776484e+00	E2 =	-0.7763682133e+00
beta-beta	T2 =	0.4200744126e-01	E2 =	-0.1283901872e+00
	ANorm	0.1154206451e+01
	E2	-0.1033148588e+01
	EUMP2	-0.32339638244836e+03

Energy	Value	Units
H3ACC	109.38840958	Eh
H3BCC	108.53094939	Eh
N2CC	109.26151751	Eh
H3ACCN	188.30275412	Eh
H3BCCN	-54.03184404	Eh
N2CCN	63.28407134	Eh
H2NANCC	193.5942611	Eh
H2NBNCC	74.73677685	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
-0.9600	-0.9991	0.0000	1.3856

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-45.5852	-46.4849	-33.6327	0.4933	0.0000	0.0000

JOB |

Energies

Energy	Value	Units
SCF Done:	-322.363233861	Eh
Zero-point correction	0.189195	Eh
Thermal correction to Energy	0.198067	Eh
Thermal correction to Enthalpy	0.199011	Eh
Thermal correction to Gibbs Free Energy	0.155468	Eh
Sum of electronic and zero-point Energies	-323.207187	Eh
Sum of electronic and thermal Energies	-323.198316	Eh
Sum of electronic and thermal Enthalpies	-323.197371	Eh
Sum of electronic and thermal Free Energies	-323.240914	Eh


alpha-alpha	T2 =	0.4200744139e-01	E2 =	-0.1283901874e+00
alpha-beta	T2 =	0.2481776489e+00	E2 =	-0.7763682138e+00
beta-beta	T2 =	0.4200744139e-01	E2 =	-0.1283901874e+00
	ANorm	0.1632294417e+01
	E2	-0.1033148589e+01
	EUMP2	-0.32339638244925e+03

Energy	Value	Units
H3ACC	109.38840958	Eh
H3BCC	108.53094939	Eh
N2CC	109.26151751	Eh
H3ACCN	188.30275412	Eh
H3BCCN	-54.03184404	Eh
N2CCN	63.28407134	Eh
H2NANCC	193.5942611	Eh
H2NBNCC	74.73677685	Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
-0.9600	-0.9991	0.0000	1.3856

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-45.5852	-46.4849	-33.6327	0.4933	0.0000	0.0000

Report data

Creative Commons License

This HTML file

Creative Commons License