GENERAL INFO

Title: 000000598
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2465
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 6 O 3 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: -1100.91961767 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9127 -1.8695 -1.1021 2.8927

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.1339 -61.3079 -61.8552 4.6855 -4.0834 1.7650

JOB |

Energies

Energy Value Units
SCF Done: -1100.91961633 Eh
Zero-point correction 0.083629 Eh
Thermal correction to Energy 0.093617 Eh
Thermal correction to Enthalpy 0.094561 Eh
Thermal correction to Gibbs Free Energy 0.047076 Eh
Sum of electronic and zero-point Energies -1100.835988 Eh
Sum of electronic and thermal Energies -1100.825999 Eh
Sum of electronic and thermal Enthalpies -1100.825055 Eh
Sum of electronic and thermal Free Energies -1100.872540 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8456 2.0143 0.9509 2.8928

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.0075 -61.1610 -61.7640 -4.8689 4.9035 0.9477

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