GENERAL INFO

Title: 000068505
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43443
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 8 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: -990.029693339 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5503 -2.6227 1.9013 3.5912

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.5944 -53.3352 -47.5355 3.9555 0.4290 0.3781

JOB |

Energies

Energy Value Units
SCF Done: -990.029715677 Eh
Zero-point correction 0.104118 Eh
Thermal correction to Energy 0.112678 Eh
Thermal correction to Enthalpy 0.113622 Eh
Thermal correction to Gibbs Free Energy 0.070241 Eh
Sum of electronic and zero-point Energies -989.925598 Eh
Sum of electronic and thermal Energies -989.917038 Eh
Sum of electronic and thermal Enthalpies -989.916093 Eh
Sum of electronic and thermal Free Energies -989.959475 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4968 -2.8309 1.6258 3.5913

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.6227 -53.2983 -47.9339 3.9501 0.2955 0.1583

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