GENERAL INFO

Title: 000286188
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178708
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H6Cl2N2O2S3
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: -2909.74182245 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0014 2.9348 0.0067 2.9348

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.6512 -189.0903 -165.7556 -0.0203 5.7614 -0.0677

JOB |

Energies

Energy Value Units
SCF Done: -2909.74181360 Eh
Zero-point correction 0.166746 Eh
Thermal correction to Energy 0.189226 Eh
Thermal correction to Enthalpy 0.190170 Eh
Thermal correction to Gibbs Free Energy 0.109316 Eh
Sum of electronic and zero-point Energies -2909.575068 Eh
Sum of electronic and thermal Energies -2909.552587 Eh
Sum of electronic and thermal Enthalpies -2909.551643 Eh
Sum of electronic and thermal Free Energies -2909.632498 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0018 -2.9348 0.0023 2.9348

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.8282 -189.7327 -165.5776 -0.0084 -5.5717 0.0090

Report data Creative Commons License
This HTML file Creative Commons License