GENERAL INFO

Title: 000110044
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89148
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 18 O 7 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: -2207.70297968 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2068 3.7009 -0.0728 3.7074

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.2593 -195.7324 -214.7064 -19.2343 13.5687 12.9398

JOB |

Energies

Energy Value Units
SCF Done: -2207.70286305 Eh
Zero-point correction 0.355717 Eh
Thermal correction to Energy 0.385525 Eh
Thermal correction to Enthalpy 0.386469 Eh
Thermal correction to Gibbs Free Energy 0.293511 Eh
Sum of electronic and zero-point Energies -2207.347146 Eh
Sum of electronic and thermal Energies -2207.317338 Eh
Sum of electronic and thermal Enthalpies -2207.316394 Eh
Sum of electronic and thermal Free Energies -2207.409352 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3202 1.4791 -3.3847 3.7077

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.5117 -212.1161 -187.4975 27.5988 -13.7805 -1.4349

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