GENERAL INFO

Title: 000122465
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92864
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 12 N 2 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: -1009.24076008 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4627 0.2109 -0.1453 6.4677

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.6013 -89.8018 -104.6067 -6.3782 -1.1369 -3.4609

JOB |

Energies

Energy Value Units
SCF Done: -1009.24073617 Eh
Zero-point correction 0.217147 Eh
Thermal correction to Energy 0.231785 Eh
Thermal correction to Enthalpy 0.232730 Eh
Thermal correction to Gibbs Free Energy 0.174362 Eh
Sum of electronic and zero-point Energies -1009.023590 Eh
Sum of electronic and thermal Energies -1009.008951 Eh
Sum of electronic and thermal Enthalpies -1009.008006 Eh
Sum of electronic and thermal Free Energies -1009.066374 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4547 -0.2394 0.3416 6.4682

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.8536 -89.0981 -105.0204 -5.9567 2.1097 0.5790

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