GENERAL INFO

Title: 000229582
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141481
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H10O3S
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: -819.502293121 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8312 -0.0993 0.5384 6.8532

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.3698 -57.1961 -67.5019 -1.1471 0.4527 -1.5640

JOB |

Energies

Energy Value Units
SCF Done: -819.502289998 Eh
Zero-point correction 0.149184 Eh
Thermal correction to Energy 0.159116 Eh
Thermal correction to Enthalpy 0.160060 Eh
Thermal correction to Gibbs Free Energy 0.114576 Eh
Sum of electronic and zero-point Energies -819.353106 Eh
Sum of electronic and thermal Energies -819.343174 Eh
Sum of electronic and thermal Enthalpies -819.342230 Eh
Sum of electronic and thermal Free Energies -819.387714 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8337 -0.1627 -0.4901 6.8532

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.7291 -57.2314 -67.4549 0.7611 0.6010 1.6846

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