GENERAL INFO

Title: 000003023
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2190
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: -859.445192095 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 1.0574 0.0003 1.0574

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.5660 -74.5084 -89.4190 -0.0001 0.0002 0.0006

JOB |

Energies

Energy Value Units
SCF Done: -859.445192094 Eh
Zero-point correction 0.158534 Eh
Thermal correction to Energy 0.167865 Eh
Thermal correction to Enthalpy 0.168810 Eh
Thermal correction to Gibbs Free Energy 0.123760 Eh
Sum of electronic and zero-point Energies -859.286658 Eh
Sum of electronic and thermal Energies -859.277327 Eh
Sum of electronic and thermal Enthalpies -859.276382 Eh
Sum of electronic and thermal Free Energies -859.321432 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -1.0574 0.0003 1.0574

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.5660 -74.0995 -89.4190 0.0000 -0.0002 -0.0008

Report data Creative Commons License
This HTML file Creative Commons License