GENERAL INFO

Title: 000086928
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57301
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 12 O 2 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: -1638.37026527 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 3.0482 0.0004 3.0482

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.3071 -131.5147 -147.1416 0.0000 -5.1693 0.0014

JOB |

Energies

Energy Value Units
SCF Done: -1638.37023700 Eh
Zero-point correction 0.242466 Eh
Thermal correction to Energy 0.262137 Eh
Thermal correction to Enthalpy 0.263081 Eh
Thermal correction to Gibbs Free Energy 0.189101 Eh
Sum of electronic and zero-point Energies -1638.127771 Eh
Sum of electronic and thermal Energies -1638.108100 Eh
Sum of electronic and thermal Enthalpies -1638.107156 Eh
Sum of electronic and thermal Free Energies -1638.181136 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 3.0482 -0.0002 3.0482

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.7796 -131.8081 -147.6681 0.0005 -3.6532 -0.0007

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