GENERAL INFO

Title: 000095190
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61196
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 12 N 4 S 1
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: -966.390065688 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0716 -3.6119 2.7864 5.4995

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.2550 -83.4955 -93.3861 -13.4993 8.8477 -1.3793

JOB |

Energies

Energy Value Units
SCF Done: -966.390026794 Eh
Zero-point correction 0.203865 Eh
Thermal correction to Energy 0.217329 Eh
Thermal correction to Enthalpy 0.218273 Eh
Thermal correction to Gibbs Free Energy 0.161927 Eh
Sum of electronic and zero-point Energies -966.186162 Eh
Sum of electronic and thermal Energies -966.172698 Eh
Sum of electronic and thermal Enthalpies -966.171753 Eh
Sum of electronic and thermal Free Energies -966.228100 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1537 -4.4809 -0.4764 5.5002

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.1586 -85.6647 -92.0613 18.5093 1.5414 -1.3932

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