GENERAL INFO

Title: 000090584
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62730
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 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: -1179.42286194 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9890 -0.8049 -0.0383 2.1461

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.6261 -73.0286 -77.1603 14.1648 1.1261 0.8006

JOB |

Energies

Energy Value Units
SCF Done: -1179.42285396 Eh
Zero-point correction 0.139885 Eh
Thermal correction to Energy 0.152713 Eh
Thermal correction to Enthalpy 0.153657 Eh
Thermal correction to Gibbs Free Energy 0.098369 Eh
Sum of electronic and zero-point Energies -1179.282969 Eh
Sum of electronic and thermal Energies -1179.270141 Eh
Sum of electronic and thermal Enthalpies -1179.269196 Eh
Sum of electronic and thermal Free Energies -1179.324485 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9752 0.8370 -0.0612 2.1461

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.2404 -73.4945 -77.2627 14.5282 -0.3147 -0.0086

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