GENERAL INFO

Title: 000147592
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80756
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: -990.039128545 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1749 1.8139 0.0736 1.8238

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.4379 -53.2668 -50.3914 -0.8665 3.9078 0.7329

JOB |

Energies

Energy Value Units
SCF Done: -990.039081488 Eh
Zero-point correction 0.103692 Eh
Thermal correction to Energy 0.112078 Eh
Thermal correction to Enthalpy 0.113023 Eh
Thermal correction to Gibbs Free Energy 0.071045 Eh
Sum of electronic and zero-point Energies -989.935389 Eh
Sum of electronic and thermal Energies -989.927003 Eh
Sum of electronic and thermal Enthalpies -989.926059 Eh
Sum of electronic and thermal Free Energies -989.968036 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1529 -1.7911 0.3084 1.8239

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.3251 -51.8628 -49.9382 -0.0317 -3.2030 1.3940

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