GENERAL INFO

Title: 000021691
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14159
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 7 Cl 6 N 3 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: -3782.68897539 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0990 0.4491 0.1442 5.1207

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.9038 -186.6933 -167.6334 1.7490 0.2082 -3.7447

JOB |

Energies

Energy Value Units
SCF Done: -3782.68889264 Eh
Zero-point correction 0.167249 Eh
Thermal correction to Energy 0.189841 Eh
Thermal correction to Enthalpy 0.190786 Eh
Thermal correction to Gibbs Free Energy 0.107257 Eh
Sum of electronic and zero-point Energies -3782.521644 Eh
Sum of electronic and thermal Energies -3782.499051 Eh
Sum of electronic and thermal Enthalpies -3782.498107 Eh
Sum of electronic and thermal Free Energies -3782.581635 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1129 0.2904 0.0340 5.1212

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.5790 -187.3035 -166.9407 -2.7089 0.0043 -0.5353

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