GENERAL INFO

Title: 000008075
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5578
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 10 O 1 S 1
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: -631.302272293 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4196 -2.5328 1.2547 2.8575

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.9854 -45.8778 -46.0233 -0.1786 5.0692 1.9224

JOB |

Energies

Energy Value Units
SCF Done: -631.302272192 Eh
Zero-point correction 0.134822 Eh
Thermal correction to Energy 0.143629 Eh
Thermal correction to Enthalpy 0.144573 Eh
Thermal correction to Gibbs Free Energy 0.100035 Eh
Sum of electronic and zero-point Energies -631.167450 Eh
Sum of electronic and thermal Energies -631.158643 Eh
Sum of electronic and thermal Enthalpies -631.157699 Eh
Sum of electronic and thermal Free Energies -631.202237 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4408 2.3739 1.5280 2.8574

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.9117 -45.0682 -46.2789 0.3414 -5.0764 -1.5932

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