GENERAL INFO

Title: 000161492
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101651
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 8 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: -1006.85708238 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0716 -3.4162 0.0001 3.5803

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.5872 -93.6644 -105.8814 -8.0680 0.0001 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1006.85713123 Eh
Zero-point correction 0.174559 Eh
Thermal correction to Energy 0.185678 Eh
Thermal correction to Enthalpy 0.186622 Eh
Thermal correction to Gibbs Free Energy 0.137530 Eh
Sum of electronic and zero-point Energies -1006.682572 Eh
Sum of electronic and thermal Energies -1006.671453 Eh
Sum of electronic and thermal Enthalpies -1006.670509 Eh
Sum of electronic and thermal Free Energies -1006.719601 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7820 3.4937 0.0001 3.5802

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.4635 -91.8233 -105.8824 -8.0060 -0.0001 0.0003

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