GENERAL INFO

Title: 000021598
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14212
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 6 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: -1026.86648120 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6957 -0.1134 0.1251 1.7041

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.0658 -61.5507 -56.6098 -2.9159 0.1911 -1.5150

JOB |

Energies

Energy Value Units
SCF Done: -1026.86647889 Eh
Zero-point correction 0.089273 Eh
Thermal correction to Energy 0.097841 Eh
Thermal correction to Enthalpy 0.098785 Eh
Thermal correction to Gibbs Free Energy 0.054315 Eh
Sum of electronic and zero-point Energies -1026.777206 Eh
Sum of electronic and thermal Energies -1026.768638 Eh
Sum of electronic and thermal Enthalpies -1026.767693 Eh
Sum of electronic and thermal Free Energies -1026.812163 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6916 -0.1460 0.1448 1.7041

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.0756 -61.7293 -56.5337 -2.4673 0.1006 -1.3616

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