GENERAL INFO

Title: 000025700
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17427
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: -705.277154140 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6140 -3.1291 -0.0889 3.1900

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.2701 -55.1087 -50.0113 5.3460 0.4053 0.1090

JOB |

Energies

Energy Value Units
SCF Done: -705.277157822 Eh
Zero-point correction 0.114961 Eh
Thermal correction to Energy 0.123906 Eh
Thermal correction to Enthalpy 0.124850 Eh
Thermal correction to Gibbs Free Energy 0.079310 Eh
Sum of electronic and zero-point Energies -705.162197 Eh
Sum of electronic and thermal Energies -705.153252 Eh
Sum of electronic and thermal Enthalpies -705.152308 Eh
Sum of electronic and thermal Free Energies -705.197848 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6956 -3.1127 0.0613 3.1900

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.8430 -54.7191 -50.0126 -3.9912 0.3221 -0.1821

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