GENERAL INFO

Title: 000087402
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56973
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 18 N 2 O 6 S 1
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: -1844.20766263 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4066 7.8571 0.7561 8.5971

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.7807 -195.1728 -194.5207 3.2371 -8.1189 -8.7662

JOB |

Energies

Energy Value Units
SCF Done: -1844.20764898 Eh
Zero-point correction 0.366536 Eh
Thermal correction to Energy 0.394656 Eh
Thermal correction to Enthalpy 0.395601 Eh
Thermal correction to Gibbs Free Energy 0.306346 Eh
Sum of electronic and zero-point Energies -1843.841113 Eh
Sum of electronic and thermal Energies -1843.812993 Eh
Sum of electronic and thermal Enthalpies -1843.812048 Eh
Sum of electronic and thermal Free Energies -1843.901303 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2139 7.9261 -0.8711 8.5971

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.8231 -195.6483 -194.8488 -3.5763 -8.3271 7.9665

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