GENERAL INFO

Title: 000082422
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52938
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 12 Cl 1 N 1 O 8 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: -3077.88656210 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8260 -6.9941 -0.7805 7.2706

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.5359 -216.5378 -229.9862 4.7181 -27.6619 -13.0534

JOB |

Energies

Energy Value Units
SCF Done: -3077.88658828 Eh
Zero-point correction 0.281275 Eh
Thermal correction to Energy 0.312803 Eh
Thermal correction to Enthalpy 0.313748 Eh
Thermal correction to Gibbs Free Energy 0.214039 Eh
Sum of electronic and zero-point Energies -3077.605313 Eh
Sum of electronic and thermal Energies -3077.573785 Eh
Sum of electronic and thermal Enthalpies -3077.572841 Eh
Sum of electronic and thermal Free Energies -3077.672549 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4181 -6.8447 0.3979 7.2702

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.4898 -212.6341 -239.7123 -3.5982 -4.5125 14.6343

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