GENERAL INFO

Title: 000015970
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11050
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 6 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: -780.178922882 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7353 -0.6060 -0.1503 0.9646

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.2037 -61.6499 -61.8464 1.3767 0.7643 0.1464

JOB |

Energies

Energy Value Units
SCF Done: -780.178901567 Eh
Zero-point correction 0.106513 Eh
Thermal correction to Energy 0.115169 Eh
Thermal correction to Enthalpy 0.116113 Eh
Thermal correction to Gibbs Free Energy 0.070200 Eh
Sum of electronic and zero-point Energies -780.072388 Eh
Sum of electronic and thermal Energies -780.063733 Eh
Sum of electronic and thermal Enthalpies -780.062789 Eh
Sum of electronic and thermal Free Energies -780.108702 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6579 -0.6965 0.1126 0.9647

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.5791 -61.2770 -61.9152 -3.1352 0.1565 -0.0160

Report data Creative Commons License
This HTML file Creative Commons License