GENERAL INFO

Title: 000163501
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101106
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 18 N 2 O 13 S 3
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: -3165.83035324 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.1012 9.5093 2.1800 12.6810

Quadrupole moment

XX YY ZZ XY XZ YZ
-260.1109 -264.0484 -277.1914 48.2629 25.3644 13.1166

JOB |

Energies

Energy Value Units
SCF Done: -3165.83026472 Eh
Zero-point correction 0.388386 Eh
Thermal correction to Energy 0.426611 Eh
Thermal correction to Enthalpy 0.427555 Eh
Thermal correction to Gibbs Free Energy 0.317212 Eh
Sum of electronic and zero-point Energies -3165.441879 Eh
Sum of electronic and thermal Energies -3165.403653 Eh
Sum of electronic and thermal Enthalpies -3165.402709 Eh
Sum of electronic and thermal Free Energies -3165.513052 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.5484 8.0728 -2.1164 12.6815

Quadrupole moment

XX YY ZZ XY XZ YZ
-264.9707 -242.2889 -282.1321 -42.9994 17.4293 -12.0335

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