GENERAL INFO

Title: 000167539
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103376
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 12 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: -820.703269398 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4572 0.0078 3.4068 3.7054

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.2763 -69.2569 -63.9785 0.0334 10.1948 0.0146

JOB |

Energies

Energy Value Units
SCF Done: -820.703269015 Eh
Zero-point correction 0.166942 Eh
Thermal correction to Energy 0.178571 Eh
Thermal correction to Enthalpy 0.179515 Eh
Thermal correction to Gibbs Free Energy 0.130765 Eh
Sum of electronic and zero-point Energies -820.536327 Eh
Sum of electronic and thermal Energies -820.524698 Eh
Sum of electronic and thermal Enthalpies -820.523754 Eh
Sum of electronic and thermal Free Energies -820.572504 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4518 3.4091 -0.0090 3.7054

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.6798 -63.7302 -69.2569 -9.4586 0.0164 -0.0108

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