GENERAL INFO

Title: 000292480
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181096
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H10O4S
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: -1046.88060585 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6646 5.1453 -0.0360 8.4197

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.9498 -92.9672 -85.9680 11.7052 -0.1074 0.0213

JOB |

Energies

Energy Value Units
SCF Done: -1046.88060569 Eh
Zero-point correction 0.171721 Eh
Thermal correction to Energy 0.186524 Eh
Thermal correction to Enthalpy 0.187468 Eh
Thermal correction to Gibbs Free Energy 0.125341 Eh
Sum of electronic and zero-point Energies -1046.708885 Eh
Sum of electronic and thermal Energies -1046.694082 Eh
Sum of electronic and thermal Enthalpies -1046.693138 Eh
Sum of electronic and thermal Free Energies -1046.755265 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7311 5.0581 -0.0059 8.4198

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.2298 -91.7325 -85.9681 -10.4403 -0.0017 0.0356

Report data Creative Commons License
This HTML file Creative Commons License