GENERAL INFO

Title: 000081772
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52735
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 6 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: -2069.61413276 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -2.5853 -2.5178 3.6088

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.3005 -79.0786 -82.5233 -0.0021 0.0012 2.5096

JOB |

Energies

Energy Value Units
SCF Done: -2069.61413891 Eh
Zero-point correction 0.079747 Eh
Thermal correction to Energy 0.092167 Eh
Thermal correction to Enthalpy 0.093111 Eh
Thermal correction to Gibbs Free Energy 0.037285 Eh
Sum of electronic and zero-point Energies -2069.534391 Eh
Sum of electronic and thermal Energies -2069.521972 Eh
Sum of electronic and thermal Enthalpies -2069.521028 Eh
Sum of electronic and thermal Free Energies -2069.576854 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 2.3931 2.7010 3.6086

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.3009 -78.4527 -81.0976 0.0028 -0.0019 3.7667

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