GENERAL INFO

Title: 000298786
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187219
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H10N4
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -491.032417990 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1441 -0.3720 -1.2038 1.2682

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.8477 -67.8066 -60.7990 6.8249 -0.5646 2.4153

JOB |

Energies

Energy Value Units
SCF Done: -491.032420896 Eh
Zero-point correction 0.169832 Eh
Thermal correction to Energy 0.180332 Eh
Thermal correction to Enthalpy 0.181277 Eh
Thermal correction to Gibbs Free Energy 0.133891 Eh
Sum of electronic and zero-point Energies -490.862588 Eh
Sum of electronic and thermal Energies -490.852088 Eh
Sum of electronic and thermal Enthalpies -490.851144 Eh
Sum of electronic and thermal Free Energies -490.898530 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2221 1.1294 -0.5326 1.2683

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.6602 -62.0156 -66.5256 4.1285 5.4699 -3.6176

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