/DETA_CO2_terminal DETA_CO2_terminal_C1_3

GENERAL INFO

Title:	/DETA_CO2_terminal DETA_CO2_terminal_C1_3
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/322345
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:	-503.495406409	Eh

Energy	Value	Units
H3ACC	109.40875392	Eh
H3BCC	108.9263484	Eh
H4ACC	109.5047548	Eh
H4BCC	109.52055128	Eh
N2CC	109.68378388	Eh
N3CC	109.88003383	Eh
H3ACCN	189.09341475	Eh
H3BCCN	-53.12485135	Eh
H4ACCN	-189.57570012	Eh
H4BCCN	51.79419863	Eh
N2CCN	65.03826966	Eh
H2NANCC	185.76477768	Eh
H2NBNCC	73.63358289	Eh
N3CCN	-66.68620497	Eh
H3NANCC	-63.71349598	Eh
C5NCC	-194.19676072	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
1.8371	1.1030	-1.1292	2.4221

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-47.3473	-56.1131	-56.0016	-6.7190	-5.6381	-3.6236

JOB |

Energies

Energy	Value	Units
SCF Done:	-503.495406409	Eh
Zero-point correction	0.234056	Eh
Thermal correction to Energy	0.245161	Eh
Thermal correction to Enthalpy	0.246105	Eh
Thermal correction to Gibbs Free Energy	0.194941	Eh
Sum of electronic and zero-point Energies	-503.261350	Eh
Sum of electronic and thermal Energies	-503.250245	Eh
Sum of electronic and thermal Enthalpies	-503.249301	Eh
Sum of electronic and thermal Free Energies	-503.300465	Eh

Energy	Value	Units
H3ACC	109.40875392	Eh
H3BCC	108.9263484	Eh
H4ACC	109.5047548	Eh
H4BCC	109.52055128	Eh
N2CC	109.68378388	Eh
N3CC	109.88003383	Eh
H3ACCN	189.09341475	Eh
H3BCCN	-53.12485135	Eh
H4ACCN	-189.57570012	Eh
H4BCCN	51.79419863	Eh
N2CCN	65.03826966	Eh
H2NANCC	185.76477768	Eh
H2NBNCC	73.63358289	Eh
N3CCN	-66.68620497	Eh
H3NANCC	-63.71349598	Eh
C5NCC	-194.19676072	Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
1.8371	1.1030	-1.1292	2.4221

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-47.3473	-56.1131	-56.0016	-6.7190	-5.6381	-3.6236

JOB |

Energies

Energy	Value	Units
SCF Done:	-507.153404653	Eh

Energy	Value	Units
H3ACC	110.06602851	Eh
H3BCC	107.83693617	Eh
H4ACC	110.01070986	Eh
H4BCC	109.1755675	Eh
N2CC	108.87613814	Eh
N3CC	110.13178218	Eh
H3ACCN	185.11283019	Eh
H3BCCN	-56.62691822	Eh
H4ACCN	-186.91328454	Eh
H4BCCN	53.09818174	Eh
N2CCN	60.14100466	Eh
H2NANCC	203.00042114	Eh
H2NBNCC	73.83476667	Eh
N3CCN	-65.29308982	Eh
H3NANCC	-47.19251769	Eh
C5NCC	-221.59858794	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
2.8169	1.2054	-0.0013	3.0640

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-57.1873	-59.2582	-58.7592	-8.3962	-6.7381	-5.5323

JOB |

Energies

Energy	Value	Units
SCF Done:	-507.153404653	Eh
Zero-point correction	0.214907	Eh
Thermal correction to Energy	0.225916	Eh
Thermal correction to Enthalpy	0.226860	Eh
Thermal correction to Gibbs Free Energy	0.176126	Eh
Sum of electronic and zero-point Energies	-506.938497	Eh
Sum of electronic and thermal Energies	-506.927488	Eh
Sum of electronic and thermal Enthalpies	-506.926544	Eh
Sum of electronic and thermal Free Energies	-506.977279	Eh

Energy	Value	Units
H3ACC	110.06602851	Eh
H3BCC	107.83693617	Eh
H4ACC	110.01070986	Eh
H4BCC	109.1755675	Eh
N2CC	108.87613814	Eh
N3CC	110.13178218	Eh
H3ACCN	185.11283019	Eh
H3BCCN	-56.62691822	Eh
H4ACCN	-186.91328454	Eh
H4BCCN	53.09818174	Eh
N2CCN	60.14100466	Eh
H2NANCC	203.00042114	Eh
H2NBNCC	73.83476667	Eh
N3CCN	-65.29308982	Eh
H3NANCC	-47.19251769	Eh
C5NCC	-221.59858794	Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
2.8169	1.2054	-0.0013	3.0640

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-57.1873	-59.2582	-58.7592	-8.3962	-6.7381	-5.5323

JOB |

Energies

Energy	Value	Units
SCF Done:	-509.992008429	Eh

Energy	Value	Units
H3ACC	109.20414055	Eh
H3BCC	108.50381347	Eh
H4ACC	109.54899534	Eh
H4BCC	109.34405187	Eh
N2CC	110.17678165	Eh
N3CC	110.84365902	Eh
H3ACCN	188.44267356	Eh
H3BCCN	-54.60899956	Eh
H4ACCN	-189.08011939	Eh
H4BCCN	52.37233366	Eh
N2CCN	63.52370193	Eh
H2NANCC	193.89121872	Eh
H2NBNCC	74.90821283	Eh
N3CCN	-67.06646094	Eh
H3NANCC	-51.51859085	Eh
C5NCC	-212.86384072	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
2.9735	1.5881	-0.0100	3.3711

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-56.2332	-60.0648	-59.1950	-8.7143	-7.3703	-4.9176

JOB |

Energies

Energy	Value	Units
SCF Done:	-509.992008429	Eh
Zero-point correction	0.217238	Eh
Thermal correction to Energy	0.228222	Eh
Thermal correction to Enthalpy	0.229167	Eh
Thermal correction to Gibbs Free Energy	0.178321	Eh
Sum of electronic and zero-point Energies	-509.774770	Eh
Sum of electronic and thermal Energies	-509.763786	Eh
Sum of electronic and thermal Enthalpies	-509.762842	Eh
Sum of electronic and thermal Free Energies	-509.813687	Eh

Energy	Value	Units
H3ACC	109.20414055	Eh
H3BCC	108.50381347	Eh
H4ACC	109.54899534	Eh
H4BCC	109.34405187	Eh
N2CC	110.17678165	Eh
N3CC	110.84365902	Eh
H3ACCN	188.44267356	Eh
H3BCCN	-54.60899956	Eh
H4ACCN	-189.08011939	Eh
H4BCCN	52.37233366	Eh
N2CCN	63.52370193	Eh
H2NANCC	193.89121872	Eh
H2NBNCC	74.90821283	Eh
N3CCN	-67.06646094	Eh
H3NANCC	-51.51859085	Eh
C5NCC	-212.86384072	Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
2.9735	1.5881	-0.0100	3.3711

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-56.2332	-60.0648	-59.1950	-8.7143	-7.3703	-4.9176

JOB |

Energies

Energy	Value	Units
SCF Done:	-510.008059947	Eh

Energy	Value	Units
H3ACC	109.09647803	Eh
H3BCC	108.67681777	Eh
H4ACC	109.48183166	Eh
H4BCC	109.56254894	Eh
N2CC	110.33010649	Eh
N3CC	110.87528619	Eh
H3ACCN	188.20248768	Eh
H3BCCN	-54.68976232	Eh
H4ACCN	-188.67474784	Eh
H4BCCN	52.64426106	Eh
N2CCN	63.59672895	Eh
H2NANCC	195.09589446	Eh
H2NBNCC	75.12521093	Eh
N3CCN	-66.97295687	Eh
H3NANCC	-49.88201781	Eh
C5NCC	-213.33750145	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
3.1656	1.8988	0.0486	3.6917

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-57.9243	-61.5097	-60.2764	-8.8983	-7.5865	-5.1312

JOB |

Energies

Energy	Value	Units
Zero-point correction	0.216713	Eh
Thermal correction to Energy	0.227754	Eh
Thermal correction to Enthalpy	0.228698	Eh
Thermal correction to Gibbs Free Energy	0.177691	Eh
Sum of electronic and zero-point Energies	-509.791347	Eh
Sum of electronic and thermal Energies	-509.780306	Eh
Sum of electronic and thermal Enthalpies	-509.779362	Eh
Sum of electronic and thermal Free Energies	-509.830369	Eh

Energy	Value	Units
H3ACC	109.09647803	Eh
H3BCC	108.67681777	Eh
H4ACC	109.48183166	Eh
H4BCC	109.56254894	Eh
N2CC	110.33010649	Eh
N3CC	110.87528619	Eh
H3ACCN	188.20248768	Eh
H3BCCN	-54.68976232	Eh
H4ACCN	-188.67474784	Eh
H4BCCN	52.64426106	Eh
N2CCN	63.59672895	Eh
H2NANCC	195.09589446	Eh
H2NBNCC	75.12521093	Eh
N3CCN	-66.97295687	Eh
H3NANCC	-49.88201781	Eh
C5NCC	-213.33750145	Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
3.1656	1.8988	0.0486	3.6917

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-57.9243	-61.5097	-60.2764	-8.8983	-7.5865	-5.1312

JOB |

Energies

Energy	Value	Units
SCF Done:	-509.985449220	Eh


alpha-alpha	T2 =	0.5994806640e-01	E2 =	-0.1939353418e+00
alpha-beta	T2 =	0.3365518021e+00	E2 =	-0.1103331657e+01
beta-beta	T2 =	0.5994806640e-01	E2 =	-0.1939353418e+00
	ANorm	0.1206833847e+01
	E2	-0.1491202341e+01
	EUMP2	-0.51147665156078e+03

Energy	Value	Units
H3ACC	109.67931533	Eh
H3BCC	108.26185382	Eh
H4ACC	110.34030067	Eh
H4BCC	109.25334699	Eh
N2CC	108.96725992	Eh
N3CC	110.00304008	Eh
H3ACCN	187.15722964	Eh
H3BCCN	-55.4597695	Eh
H4ACCN	-187.75821871	Eh
H4BCCN	53.02766743	Eh
N2CCN	61.65777792	Eh
H2NANCC	193.63315321	Eh
H2NBNCC	76.97815626	Eh
N3CCN	-65.15125758	Eh
H3NANCC	-56.57867024	Eh
C5NCC	-214.20421686	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
2.9531	1.4944	-0.2661	3.3203

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-56.8736	-60.0877	-59.3468	-9.1413	-7.0336	-5.0850

JOB |

Energies

Energy	Value	Units
SCF Done:	-509.985449220	Eh
Zero-point correction	0.205388	Eh
Thermal correction to Energy	0.216745	Eh
Thermal correction to Enthalpy	0.217690	Eh
Thermal correction to Gibbs Free Energy	0.165990	Eh
Sum of electronic and zero-point Energies	-511.271264	Eh
Sum of electronic and thermal Energies	-511.259906	Eh
Sum of electronic and thermal Enthalpies	-511.258962	Eh
Sum of electronic and thermal Free Energies	-511.310661	Eh


alpha-alpha	T2 =	0.5994806637e-01	E2 =	-0.1939353419e+00
alpha-beta	T2 =	0.3365518022e+00	E2 =	-0.1103331657e+01
beta-beta	T2 =	0.5994806637e-01	E2 =	-0.1939353419e+00
	ANorm	0.1706720794e+01
	E2	-0.1491202341e+01
	EUMP2	-0.51147665156123e+03

Energy	Value	Units
H3ACC	109.67931533	Eh
H3BCC	108.26185382	Eh
H4ACC	110.34030067	Eh
H4BCC	109.25334699	Eh
N2CC	108.96725992	Eh
N3CC	110.00304008	Eh
H3ACCN	187.15722964	Eh
H3BCCN	-55.4597695	Eh
H4ACCN	-187.75821871	Eh
H4BCCN	53.02766743	Eh
N2CCN	61.65777792	Eh
H2NANCC	193.63315321	Eh
H2NBNCC	76.97815626	Eh
N3CCN	-65.15125758	Eh
H3NANCC	-56.57867024	Eh
C5NCC	-214.20421686	Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
2.9531	1.4944	-0.2661	3.3203

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-56.8736	-60.0877	-59.3468	-9.1413	-7.0336	-5.0850

JOB |

Energies

Energy	Value	Units
SCF Done:	-510.001021071	Eh


alpha-alpha	T2 =	0.6258712279e-01	E2 =	-0.1978715056e+00
alpha-beta	T2 =	0.3468880811e+00	E2 =	-0.1120354075e+01
beta-beta	T2 =	0.6258712279e-01	E2 =	-0.1978715056e+00
	ANorm	0.1213285756e+01
	E2	-0.1516097086e+01
	EUMP2	-0.51151711815699e+03

Energy	Value	Units
H3ACC	109.55474994	Eh
H3BCC	108.56498271	Eh
H4ACC	110.34465802	Eh
H4BCC	109.56998762	Eh
N2CC	108.96140971	Eh
N3CC	109.67914518	Eh
H3ACCN	186.7916576	Eh
H3BCCN	-55.44298973	Eh
H4ACCN	-187.17736196	Eh
H4BCCN	53.16850821	Eh
N2CCN	61.78058288	Eh
H2NANCC	196.67593214	Eh
H2NBNCC	77.75015624	Eh
N3CCN	-65.16742877	Eh
H3NANCC	-55.69377165	Eh
C5NCC	-215.34019618	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
3.1009	1.8007	-0.1320	3.5882

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-58.9726	-61.2129	-60.4767	-9.2117	-7.2406	-5.4673

JOB |

Energies

Energy	Value	Units
SCF Done:	-510.001021071	Eh
Zero-point correction	0.204109	Eh
Thermal correction to Energy	0.215563	Eh
Thermal correction to Enthalpy	0.216507	Eh
Thermal correction to Gibbs Free Energy	0.164606	Eh
Sum of electronic and zero-point Energies	-511.313009	Eh
Sum of electronic and thermal Energies	-511.301555	Eh
Sum of electronic and thermal Enthalpies	-511.300611	Eh
Sum of electronic and thermal Free Energies	-511.352512	Eh


alpha-alpha	T2 =	0.6258712294e-01	E2 =	-0.1978715054e+00
alpha-beta	T2 =	0.3468880816e+00	E2 =	-0.1120354074e+01
beta-beta	T2 =	0.6258712294e-01	E2 =	-0.1978715054e+00
	ANorm	0.1715845172e+01
	E2	-0.1516097084e+01
	EUMP2	-0.51151711815563e+03

Energy	Value	Units
H3ACC	109.55474994	Eh
H3BCC	108.56498271	Eh
H4ACC	110.34465802	Eh
H4BCC	109.56998762	Eh
N2CC	108.96140971	Eh
N3CC	109.67914518	Eh
H3ACCN	186.7916576	Eh
H3BCCN	-55.44298973	Eh
H4ACCN	-187.17736196	Eh
H4BCCN	53.16850821	Eh
N2CCN	61.78058288	Eh
H2NANCC	196.67593214	Eh
H2NBNCC	77.75015624	Eh
N3CCN	-65.16742877	Eh
H3NANCC	-55.69377165	Eh
C5NCC	-215.34019618	Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
3.1009	1.8007	-0.1320	3.5882

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-58.9726	-61.2129	-60.4767	-9.2117	-7.2406	-5.4673

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