GENERAL INFO

Title: 000006343
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3727
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 6 S 1
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: -477.665498118 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0152 1.6143 0.0000 1.9070

Quadrupole moment

XX YY ZZ XY XZ YZ
-26.4800 -26.9602 -28.6990 2.5320 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -477.665496499 Eh
Zero-point correction 0.073301 Eh
Thermal correction to Energy 0.078008 Eh
Thermal correction to Enthalpy 0.078953 Eh
Thermal correction to Gibbs Free Energy 0.046532 Eh
Sum of electronic and zero-point Energies -477.592195 Eh
Sum of electronic and thermal Energies -477.587488 Eh
Sum of electronic and thermal Enthalpies -477.586544 Eh
Sum of electronic and thermal Free Energies -477.618964 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0435 1.5962 0.0000 1.9070

Quadrupole moment

XX YY ZZ XY XZ YZ
-25.8506 -26.7541 -28.6990 1.9511 0.0000 0.0000

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