GENERAL INFO

Title: 000067521
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41207
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 4 S 5
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: -2068.40692416 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4396 1.2397 0.6800 1.4808

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.2099 -85.7665 -80.2645 3.4489 0.7285 -0.8613

JOB |

Energies

Energy Value Units
SCF Done: -2068.40692802 Eh
Zero-point correction 0.060326 Eh
Thermal correction to Energy 0.069738 Eh
Thermal correction to Enthalpy 0.070682 Eh
Thermal correction to Gibbs Free Energy 0.024224 Eh
Sum of electronic and zero-point Energies -2068.346602 Eh
Sum of electronic and thermal Energies -2068.337190 Eh
Sum of electronic and thermal Enthalpies -2068.336246 Eh
Sum of electronic and thermal Free Energies -2068.382704 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9617 0.8852 0.6951 1.4804

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.2821 -79.4482 -80.2461 8.5630 1.3053 -0.2562

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