GENERAL INFO

Title: 000004156
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1471
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: -702.933742558 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1820 3.3401 0.0024 3.3451

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.8015 -46.5349 -50.4331 5.9544 0.0037 0.0026

JOB |

Energies

Energy Value Units
SCF Done: -702.933739790 Eh
Zero-point correction 0.084291 Eh
Thermal correction to Energy 0.092947 Eh
Thermal correction to Enthalpy 0.093891 Eh
Thermal correction to Gibbs Free Energy 0.049883 Eh
Sum of electronic and zero-point Energies -702.849448 Eh
Sum of electronic and thermal Energies -702.840793 Eh
Sum of electronic and thermal Enthalpies -702.839849 Eh
Sum of electronic and thermal Free Energies -702.883857 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1283 3.3426 0.0001 3.3450

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.5982 -46.5236 -50.4332 -5.5254 -0.0004 0.0002

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