GENERAL INFO

Title: 000002273
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 11 Cl 1 N 6 O 2 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: -2197.35147157 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6297 -0.4629 -1.4864 5.8410

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.6926 -135.8756 -155.8293 0.6395 19.3169 -1.9738

JOB |

Energies

Energy Value Units
SCF Done: -2197.35151607 Eh
Zero-point correction 0.228679 Eh
Thermal correction to Energy 0.250796 Eh
Thermal correction to Enthalpy 0.251740 Eh
Thermal correction to Gibbs Free Energy 0.174334 Eh
Sum of electronic and zero-point Energies -2197.122837 Eh
Sum of electronic and thermal Energies -2197.100721 Eh
Sum of electronic and thermal Enthalpies -2197.099776 Eh
Sum of electronic and thermal Free Energies -2197.177182 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6367 0.1397 1.5262 5.8414

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.9768 -135.7422 -156.2720 3.0572 -19.3742 0.8923

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