GENERAL INFO

Title: 000280736
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176383
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H8O4S2
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: -1253.23131296 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.8321 -59.5309 -85.5910 0.0003 3.0699 -0.0057

JOB |

Energies

Energy Value Units
SCF Done: -1253.23132032 Eh
Zero-point correction 0.123879 Eh
Thermal correction to Energy 0.135297 Eh
Thermal correction to Enthalpy 0.136242 Eh
Thermal correction to Gibbs Free Energy 0.087196 Eh
Sum of electronic and zero-point Energies -1253.107441 Eh
Sum of electronic and thermal Energies -1253.096023 Eh
Sum of electronic and thermal Enthalpies -1253.095079 Eh
Sum of electronic and thermal Free Energies -1253.144124 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.8056 -59.5309 -85.6174 0.0000 3.1597 0.0006

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