GENERAL INFO

Title: 000011668
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7033
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 6 O 3 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: -702.947450131 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4916 -2.5127 0.0193 3.5386

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.4396 -48.1677 -50.2836 -1.1820 1.5648 -0.7159

JOB |

Energies

Energy Value Units
SCF Done: -702.947443842 Eh
Zero-point correction 0.084520 Eh
Thermal correction to Energy 0.092875 Eh
Thermal correction to Enthalpy 0.093819 Eh
Thermal correction to Gibbs Free Energy 0.051543 Eh
Sum of electronic and zero-point Energies -702.862924 Eh
Sum of electronic and thermal Energies -702.854569 Eh
Sum of electronic and thermal Enthalpies -702.853625 Eh
Sum of electronic and thermal Free Energies -702.895901 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2972 2.6917 0.0017 3.5387

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.0421 -48.5541 -50.5267 0.2721 -0.0625 0.0036

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