GENERAL INFO

Title: 000134485
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74407
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 8 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: -859.337603300 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2849 -0.8351 0.0009 1.5325

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.8651 -82.1026 -79.8748 -0.8094 -0.0018 0.0020

JOB |

Energies

Energy Value Units
SCF Done: -859.337607004 Eh
Zero-point correction 0.153407 Eh
Thermal correction to Energy 0.163760 Eh
Thermal correction to Enthalpy 0.164704 Eh
Thermal correction to Gibbs Free Energy 0.116733 Eh
Sum of electronic and zero-point Energies -859.184200 Eh
Sum of electronic and thermal Energies -859.173847 Eh
Sum of electronic and thermal Enthalpies -859.172903 Eh
Sum of electronic and thermal Free Energies -859.220874 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2951 0.8192 0.0005 1.5325

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.6824 -81.9307 -79.8748 0.8021 0.0020 -0.0014

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