GENERAL INFO

Title: 000009193
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8215
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: -859.438048535 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1395 -0.7935 -0.0001 0.8057

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.4535 -73.7489 -89.4780 -1.1812 0.0000 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -859.438017049 Eh
Zero-point correction 0.158303 Eh
Thermal correction to Energy 0.167611 Eh
Thermal correction to Enthalpy 0.168555 Eh
Thermal correction to Gibbs Free Energy 0.123550 Eh
Sum of electronic and zero-point Energies -859.279714 Eh
Sum of electronic and thermal Energies -859.270407 Eh
Sum of electronic and thermal Enthalpies -859.269462 Eh
Sum of electronic and thermal Free Energies -859.314467 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0586 0.8036 0.0001 0.8057

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.7777 -73.1840 -89.4777 1.6477 0.0000 0.0000

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