GENERAL INFO

Title: 000236242
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136550
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H10N2S
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: -969.955433317 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8010 -0.7315 -1.4061 4.1182

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.3403 -90.2038 -93.8391 -6.8781 -12.5997 -2.6742

JOB |

Energies

Energy Value Units
SCF Done: -969.955412921 Eh
Zero-point correction 0.186849 Eh
Thermal correction to Energy 0.199490 Eh
Thermal correction to Enthalpy 0.200434 Eh
Thermal correction to Gibbs Free Energy 0.145250 Eh
Sum of electronic and zero-point Energies -969.768564 Eh
Sum of electronic and thermal Energies -969.755923 Eh
Sum of electronic and thermal Enthalpies -969.754979 Eh
Sum of electronic and thermal Free Energies -969.810163 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7458 1.7123 0.0163 4.1187

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.3202 -95.9187 -88.7922 -14.3105 -0.1435 -0.0984

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