GENERAL INFO

Title: 000018050
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15758
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: -705.266492699 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1030 -1.5370 1.1862 2.8622

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.4809 -54.2132 -47.7467 -0.0582 -3.0841 -0.3357

JOB |

Energies

Energy Value Units
SCF Done: -705.266481406 Eh
Zero-point correction 0.114307 Eh
Thermal correction to Energy 0.122714 Eh
Thermal correction to Enthalpy 0.123658 Eh
Thermal correction to Gibbs Free Energy 0.080299 Eh
Sum of electronic and zero-point Energies -705.152174 Eh
Sum of electronic and thermal Energies -705.143768 Eh
Sum of electronic and thermal Enthalpies -705.142824 Eh
Sum of electronic and thermal Free Energies -705.186182 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0475 -1.7841 0.9036 2.8621

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.5731 -54.0526 -48.0624 -0.3511 -2.6354 -1.3695

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