GENERAL INFO

Title: 000018626
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13432
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 16 O 4 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: -1867.19895975 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 7.9436 0.0002 7.9436

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.5172 -163.2706 -168.8992 -0.0001 -2.3784 0.0005

JOB |

Energies

Energy Value Units
SCF Done: -1867.19896868 Eh
Zero-point correction 0.307255 Eh
Thermal correction to Energy 0.330771 Eh
Thermal correction to Enthalpy 0.331715 Eh
Thermal correction to Gibbs Free Energy 0.253057 Eh
Sum of electronic and zero-point Energies -1866.891714 Eh
Sum of electronic and thermal Energies -1866.868198 Eh
Sum of electronic and thermal Enthalpies -1866.867253 Eh
Sum of electronic and thermal Free Energies -1866.945911 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -7.9436 -0.0001 7.9436

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.4319 -163.8318 -168.9843 0.0000 0.1196 -0.0002

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