GENERAL INFO

Title: 000035394
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24468
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 5 Cl 5 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: -3300.13151041 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1254 -3.1816 -1.0368 3.9642

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.4434 -159.8693 -152.7041 12.5095 -4.0698 5.0220

JOB |

Energies

Energy Value Units
SCF Done: -3300.13144862 Eh
Zero-point correction 0.138948 Eh
Thermal correction to Energy 0.157736 Eh
Thermal correction to Enthalpy 0.158680 Eh
Thermal correction to Gibbs Free Energy 0.088899 Eh
Sum of electronic and zero-point Energies -3299.992501 Eh
Sum of electronic and thermal Energies -3299.973713 Eh
Sum of electronic and thermal Enthalpies -3299.972769 Eh
Sum of electronic and thermal Free Energies -3300.042550 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9723 3.0908 -1.5066 3.9639

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.5217 -157.5387 -151.0146 15.3245 2.5250 -3.4121

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