GENERAL INFO

Title: 000143189
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75804
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: -705.076402875 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5415 -6.1777 0.4130 6.3805

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.7039 -57.5233 -51.1241 -1.6281 5.0297 -0.7433

JOB |

Energies

Energy Value Units
SCF Done: -705.076399590 Eh
Zero-point correction 0.113692 Eh
Thermal correction to Energy 0.122786 Eh
Thermal correction to Enthalpy 0.123730 Eh
Thermal correction to Gibbs Free Energy 0.080209 Eh
Sum of electronic and zero-point Energies -704.962707 Eh
Sum of electronic and thermal Energies -704.953613 Eh
Sum of electronic and thermal Enthalpies -704.952669 Eh
Sum of electronic and thermal Free Energies -704.996191 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3753 0.2611 -0.0014 6.3807

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.4505 -49.9034 -50.5940 -0.2645 -0.2261 5.1286

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