GENERAL INFO

Title: 000022788
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16476
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 14 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: -1222.93920248 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7588 2.1651 0.0061 2.2942

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.0210 -90.1825 -91.6367 4.3783 0.0053 -0.0104

JOB |

Energies

Energy Value Units
SCF Done: -1222.93918083 Eh
Zero-point correction 0.219649 Eh
Thermal correction to Energy 0.232393 Eh
Thermal correction to Enthalpy 0.233338 Eh
Thermal correction to Gibbs Free Energy 0.180720 Eh
Sum of electronic and zero-point Energies -1222.719532 Eh
Sum of electronic and thermal Energies -1222.706787 Eh
Sum of electronic and thermal Enthalpies -1222.705843 Eh
Sum of electronic and thermal Free Energies -1222.758461 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8385 0.0098 -2.1352 2.2940

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.7696 -91.6363 -89.5088 -0.0226 3.5679 -0.0243

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