GENERAL INFO

Title: 000167540
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103373
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 8 O 2 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: -705.270784375 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4691 -2.1545 0.6464 2.2978

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.4283 -49.1949 -50.2842 -3.0713 -6.5582 -2.4331

JOB |

Energies

Energy Value Units
SCF Done: -705.270790316 Eh
Zero-point correction 0.115274 Eh
Thermal correction to Energy 0.123100 Eh
Thermal correction to Enthalpy 0.124044 Eh
Thermal correction to Gibbs Free Energy 0.081992 Eh
Sum of electronic and zero-point Energies -705.155516 Eh
Sum of electronic and thermal Energies -705.147690 Eh
Sum of electronic and thermal Enthalpies -705.146746 Eh
Sum of electronic and thermal Free Energies -705.188798 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3729 2.1989 0.5530 2.2978

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.6886 -49.2738 -50.2099 -3.5694 6.4480 2.7116

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