GENERAL INFO

Title: 000165170
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103937
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 4 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: -1175.80289911 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1878 -0.3488 1.2171 4.3750

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.4378 -68.1103 -71.5299 2.0781 -7.4323 -1.4292

JOB |

Energies

Energy Value Units
SCF Done: -1175.80288829 Eh
Zero-point correction 0.075311 Eh
Thermal correction to Energy 0.084941 Eh
Thermal correction to Enthalpy 0.085885 Eh
Thermal correction to Gibbs Free Energy 0.039474 Eh
Sum of electronic and zero-point Energies -1175.727578 Eh
Sum of electronic and thermal Energies -1175.717947 Eh
Sum of electronic and thermal Enthalpies -1175.717003 Eh
Sum of electronic and thermal Free Energies -1175.763414 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1304 0.2080 1.4269 4.3749

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.2283 -67.0133 -72.5465 4.5039 -6.4240 -1.9711

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