GENERAL INFO

Title: 000011427
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7225
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 10 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: -819.668943398 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6480 -2.1391 -0.1903 2.2432

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.0886 -62.6047 -63.2698 -3.1377 9.2619 0.4410

JOB |

Energies

Energy Value Units
SCF Done: -819.668906068 Eh
Zero-point correction 0.148325 Eh
Thermal correction to Energy 0.159851 Eh
Thermal correction to Enthalpy 0.160795 Eh
Thermal correction to Gibbs Free Energy 0.108948 Eh
Sum of electronic and zero-point Energies -819.520581 Eh
Sum of electronic and thermal Energies -819.509055 Eh
Sum of electronic and thermal Enthalpies -819.508111 Eh
Sum of electronic and thermal Free Energies -819.559959 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5910 -1.9141 1.0096 2.2433

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.7418 -62.9231 -62.9728 7.0732 6.9405 -0.6052

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