GENERAL INFO

Title: 000001567
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/809
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 6 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: -552.799932325 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7642 -1.1426 0.9073 3.1257

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.4993 -29.5400 -33.9265 1.5619 2.9224 0.4704

JOB |

Energies

Energy Value Units
SCF Done: -552.799967031 Eh
Zero-point correction 0.077573 Eh
Thermal correction to Energy 0.083163 Eh
Thermal correction to Enthalpy 0.084107 Eh
Thermal correction to Gibbs Free Energy 0.048978 Eh
Sum of electronic and zero-point Energies -552.722394 Eh
Sum of electronic and thermal Energies -552.716804 Eh
Sum of electronic and thermal Enthalpies -552.715860 Eh
Sum of electronic and thermal Free Energies -552.750989 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8833 0.7841 0.9160 3.1253

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.0721 -29.1129 -33.8366 0.4756 -3.1666 -0.8590

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