GENERAL INFO

Title: 000013908
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9666
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 8 O 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: -1009.55298769 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 7.0583 0.0001 7.0583

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.8282 -100.4757 -106.7795 0.0004 0.0006 -0.0004

JOB |

Energies

Energy Value Units
SCF Done: -1009.55298769 Eh
Zero-point correction 0.164022 Eh
Thermal correction to Energy 0.176054 Eh
Thermal correction to Enthalpy 0.176998 Eh
Thermal correction to Gibbs Free Energy 0.125629 Eh
Sum of electronic and zero-point Energies -1009.388966 Eh
Sum of electronic and thermal Energies -1009.376934 Eh
Sum of electronic and thermal Enthalpies -1009.375990 Eh
Sum of electronic and thermal Free Energies -1009.427359 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -7.0583 -0.0001 7.0583

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.8282 -97.3453 -106.7795 0.0001 -0.0006 0.0025

Report data Creative Commons License
This HTML file Creative Commons License