GENERAL INFO

Title: 000117859
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93279
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 1 H 2 O 2 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: -587.519996586 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3707 -0.1867 0.0000 0.4151

Quadrupole moment

XX YY ZZ XY XZ YZ
-25.1070 -33.5181 -31.3350 -6.6960 -0.0003 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -587.519994973 Eh
Zero-point correction 0.031286 Eh
Thermal correction to Energy 0.035729 Eh
Thermal correction to Enthalpy 0.036673 Eh
Thermal correction to Gibbs Free Energy 0.003932 Eh
Sum of electronic and zero-point Energies -587.488709 Eh
Sum of electronic and thermal Energies -587.484266 Eh
Sum of electronic and thermal Enthalpies -587.483322 Eh
Sum of electronic and thermal Free Energies -587.516063 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3732 -0.1817 0.0000 0.4150

Quadrupole moment

XX YY ZZ XY XZ YZ
-24.6825 -33.7022 -31.3350 -6.6345 -0.0003 0.0000

Report data Creative Commons License
This HTML file Creative Commons License