GENERAL INFO

Title: 000203366
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120796
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: -1219.58892577 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6307 1.7451 1.8704 3.0337

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.8721 -83.9066 -87.0067 3.7627 4.8902 0.4002

JOB |

Energies

Energy Value Units
SCF Done: -1219.58890593 Eh
Zero-point correction 0.163741 Eh
Thermal correction to Energy 0.176621 Eh
Thermal correction to Enthalpy 0.177565 Eh
Thermal correction to Gibbs Free Energy 0.122017 Eh
Sum of electronic and zero-point Energies -1219.425165 Eh
Sum of electronic and thermal Energies -1219.412285 Eh
Sum of electronic and thermal Enthalpies -1219.411341 Eh
Sum of electronic and thermal Free Energies -1219.466889 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4724 1.5576 -2.1462 3.0332

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.4204 -83.5797 -88.0664 -2.9983 3.0648 -0.5019

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