GENERAL INFO

Title: 000193413
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116026
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 10 O 1 S 2
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: -1219.58715841 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4526 -0.0806 -1.6198 1.6838

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.9773 -85.7298 -88.8004 0.9212 -4.7931 3.4072

JOB |

Energies

Energy Value Units
SCF Done: -1219.58714714 Eh
Zero-point correction 0.164912 Eh
Thermal correction to Energy 0.178247 Eh
Thermal correction to Enthalpy 0.179191 Eh
Thermal correction to Gibbs Free Energy 0.120697 Eh
Sum of electronic and zero-point Energies -1219.422235 Eh
Sum of electronic and thermal Energies -1219.408900 Eh
Sum of electronic and thermal Enthalpies -1219.407956 Eh
Sum of electronic and thermal Free Energies -1219.466450 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4712 0.1538 1.6092 1.6838

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.4525 -86.4092 -87.8668 -2.6592 -3.6941 -3.1736

Report data Creative Commons License
This HTML file Creative Commons License