GENERAL INFO

Title: 000255135
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156771
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H10O2S
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: -896.726362267 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7008 -0.6491 -1.3277 1.6356

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.5299 -74.1941 -89.8448 4.4571 -7.2294 -0.7214

JOB |

Energies

Energy Value Units
SCF Done: -896.726359197 Eh
Zero-point correction 0.166803 Eh
Thermal correction to Energy 0.179230 Eh
Thermal correction to Enthalpy 0.180174 Eh
Thermal correction to Gibbs Free Energy 0.126084 Eh
Sum of electronic and zero-point Energies -896.559557 Eh
Sum of electronic and thermal Energies -896.547129 Eh
Sum of electronic and thermal Enthalpies -896.546185 Eh
Sum of electronic and thermal Free Energies -896.600275 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4776 -1.3894 -0.7188 1.6356

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.2532 -87.2573 -75.7516 9.8338 -3.2603 -0.2164

Report data Creative Commons License
This HTML file Creative Commons License