GENERAL INFO

Title: 000044763
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28639
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 14 O 4 S 5
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: -3059.82243970 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3707 1.0478 -0.9730 2.7685

Quadrupole moment

XX YY ZZ XY XZ YZ
-230.7134 -195.4842 -191.0525 -0.2798 5.7649 -7.6106

JOB |

Energies

Energy Value Units
SCF Done: -3059.82240607 Eh
Zero-point correction 0.286369 Eh
Thermal correction to Energy 0.315179 Eh
Thermal correction to Enthalpy 0.316123 Eh
Thermal correction to Gibbs Free Energy 0.223174 Eh
Sum of electronic and zero-point Energies -3059.536037 Eh
Sum of electronic and thermal Energies -3059.507228 Eh
Sum of electronic and thermal Enthalpies -3059.506283 Eh
Sum of electronic and thermal Free Energies -3059.599232 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3842 0.7121 1.2132 2.7683

Quadrupole moment

XX YY ZZ XY XZ YZ
-230.1931 -199.4677 -186.5629 -1.4120 6.8585 5.1858

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