GENERAL INFO

Title: 000032431
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19613
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 6 Cl 7 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: -4242.06586294 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1425 -1.3417 -0.4197 3.4426

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.8056 -196.3826 -175.8934 -2.7901 -3.9225 0.0865

JOB |

Energies

Energy Value Units
SCF Done: -4242.06583628 Eh
Zero-point correction 0.156635 Eh
Thermal correction to Energy 0.180888 Eh
Thermal correction to Enthalpy 0.181832 Eh
Thermal correction to Gibbs Free Energy 0.092377 Eh
Sum of electronic and zero-point Energies -4241.909202 Eh
Sum of electronic and thermal Energies -4241.884948 Eh
Sum of electronic and thermal Enthalpies -4241.884004 Eh
Sum of electronic and thermal Free Energies -4241.973459 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0909 -1.4794 0.3315 3.4427

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.2959 -195.3218 -175.9908 4.4083 -3.8494 -1.6080

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