GENERAL INFO

Title: 000016682
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12246
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 6 O 2 S 2
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: -1102.06853537 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0944 -1.7668 -2.6911 3.8406

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.1040 -64.5675 -58.7382 -3.3606 4.1689 -1.9914

JOB |

Energies

Energy Value Units
SCF Done: -1102.06847550 Eh
Zero-point correction 0.098733 Eh
Thermal correction to Energy 0.107133 Eh
Thermal correction to Enthalpy 0.108077 Eh
Thermal correction to Gibbs Free Energy 0.063945 Eh
Sum of electronic and zero-point Energies -1101.969743 Eh
Sum of electronic and thermal Energies -1101.961342 Eh
Sum of electronic and thermal Enthalpies -1101.960398 Eh
Sum of electronic and thermal Free Energies -1102.004530 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3269 0.5892 2.9982 3.8407

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.4933 -62.8183 -60.1040 4.3948 -1.3207 -3.9609

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