GENERAL INFO

Title: 000095200
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61164
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 6 O 1 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: -950.741176954 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6165 -1.6034 0.9534 2.4684

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.3901 -52.1352 -47.0015 -3.6015 -2.0120 -0.9978

JOB |

Energies

Energy Value Units
SCF Done: -950.741184845 Eh
Zero-point correction 0.078719 Eh
Thermal correction to Energy 0.086316 Eh
Thermal correction to Enthalpy 0.087261 Eh
Thermal correction to Gibbs Free Energy 0.046706 Eh
Sum of electronic and zero-point Energies -950.662466 Eh
Sum of electronic and thermal Energies -950.654868 Eh
Sum of electronic and thermal Enthalpies -950.653924 Eh
Sum of electronic and thermal Free Energies -950.694479 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2309 -1.8412 1.0900 2.4685

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.0388 -50.3049 -45.4685 -6.7885 -0.9846 -0.3440

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