GENERAL INFO

Title: 000119016
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89315
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: -1222.94883413 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9193 0.0000 2.0650 2.8192

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.8357 -91.5115 -95.7705 -0.0004 -6.1773 0.0010

JOB |

Energies

Energy Value Units
SCF Done: -1222.94885437 Eh
Zero-point correction 0.218742 Eh
Thermal correction to Energy 0.232043 Eh
Thermal correction to Enthalpy 0.232988 Eh
Thermal correction to Gibbs Free Energy 0.179190 Eh
Sum of electronic and zero-point Energies -1222.730113 Eh
Sum of electronic and thermal Energies -1222.716811 Eh
Sum of electronic and thermal Enthalpies -1222.715867 Eh
Sum of electronic and thermal Free Energies -1222.769665 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9764 0.0000 2.0103 2.8191

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.4906 -91.5111 -95.0566 0.0000 5.4039 -0.0007

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