GENERAL INFO

Title: 000014756
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9110
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: -933.672822522 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5230 0.1907 1.3552 5.6901

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.1546 -76.7367 -83.1175 -0.1167 8.5694 -1.0284

JOB |

Energies

Energy Value Units
SCF Done: -933.672826129 Eh
Zero-point correction 0.162704 Eh
Thermal correction to Energy 0.176102 Eh
Thermal correction to Enthalpy 0.177046 Eh
Thermal correction to Gibbs Free Energy 0.122486 Eh
Sum of electronic and zero-point Energies -933.510122 Eh
Sum of electronic and thermal Energies -933.496724 Eh
Sum of electronic and thermal Enthalpies -933.495780 Eh
Sum of electronic and thermal Free Energies -933.550340 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4984 -0.1526 1.4562 5.6900

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.5290 -76.7373 -83.5133 -0.4844 -8.2954 0.9076

Report data Creative Commons License
This HTML file Creative Commons License