GENERAL INFO

Title: 000035274
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24551
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 8 Cl 4 N 4 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: -2879.99955051 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6193 -3.0147 0.0060 4.7104

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.5383 -159.6550 -142.1445 -8.7710 0.0150 -0.0336

JOB |

Energies

Energy Value Units
SCF Done: -2879.99955339 Eh
Zero-point correction 0.175612 Eh
Thermal correction to Energy 0.194247 Eh
Thermal correction to Enthalpy 0.195191 Eh
Thermal correction to Gibbs Free Energy 0.124461 Eh
Sum of electronic and zero-point Energies -2879.823941 Eh
Sum of electronic and thermal Energies -2879.805306 Eh
Sum of electronic and thermal Enthalpies -2879.804362 Eh
Sum of electronic and thermal Free Energies -2879.875092 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4207 -3.2390 -0.0060 4.7109

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.6792 -155.7769 -142.1438 11.9868 0.0154 0.0583

Report data Creative Commons License
This HTML file Creative Commons License