GENERAL INFO

Title: 000294870
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185910
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H12O3S
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: -972.930206501 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8812 1.7904 1.2119 5.3386

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.8123 -83.4926 -90.1729 5.1852 8.0951 0.0653

JOB |

Energies

Energy Value Units
SCF Done: -972.930190022 Eh
Zero-point correction 0.190023 Eh
Thermal correction to Energy 0.205078 Eh
Thermal correction to Enthalpy 0.206022 Eh
Thermal correction to Gibbs Free Energy 0.148373 Eh
Sum of electronic and zero-point Energies -972.740167 Eh
Sum of electronic and thermal Energies -972.725112 Eh
Sum of electronic and thermal Enthalpies -972.724168 Eh
Sum of electronic and thermal Free Energies -972.781817 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8901 1.7299 1.2629 5.3386

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.8224 -83.0391 -90.5711 4.7653 7.6884 -0.0283

Report data Creative Commons License
This HTML file Creative Commons License