GENERAL INFO

Title: 000060924
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45234
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 10 O 3 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: -1331.63138284 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5672 -7.1864 -0.7711 7.3956

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.7366 -92.9195 -101.4651 12.2954 -2.1704 4.5690

JOB |

Energies

Energy Value Units
SCF Done: -1331.63140735 Eh
Zero-point correction 0.167060 Eh
Thermal correction to Energy 0.180499 Eh
Thermal correction to Enthalpy 0.181443 Eh
Thermal correction to Gibbs Free Energy 0.127273 Eh
Sum of electronic and zero-point Energies -1331.464347 Eh
Sum of electronic and thermal Energies -1331.450908 Eh
Sum of electronic and thermal Enthalpies -1331.449964 Eh
Sum of electronic and thermal Free Energies -1331.504134 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8715 7.3005 0.8007 7.3958

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.8921 -91.7985 -101.2811 -10.6621 3.1389 4.0578

Report data Creative Commons License
This HTML file Creative Commons License