GENERAL INFO

Title: 000032878
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19283
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 10 O 3 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: -933.667765657 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9657 0.5118 1.0654 4.1381

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.2755 -73.4194 -83.5587 3.2001 7.5010 1.4432

JOB |

Energies

Energy Value Units
SCF Done: -933.667772728 Eh
Zero-point correction 0.163218 Eh
Thermal correction to Energy 0.176300 Eh
Thermal correction to Enthalpy 0.177244 Eh
Thermal correction to Gibbs Free Energy 0.124222 Eh
Sum of electronic and zero-point Energies -933.504555 Eh
Sum of electronic and thermal Energies -933.491473 Eh
Sum of electronic and thermal Enthalpies -933.490529 Eh
Sum of electronic and thermal Free Energies -933.543551 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8928 -0.5673 1.2836 4.1380

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.5055 -73.5570 -84.3927 3.0264 -6.8944 -1.2686

Report data Creative Commons License
This HTML file Creative Commons License