GENERAL INFO

Title: 000026233
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17090
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 10 Cl 2 N 4 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: -2245.04452322 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9382 -1.2734 3.5806 6.2312

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.6754 -128.8371 -124.7748 -4.5435 7.8490 3.7841

JOB |

Energies

Energy Value Units
SCF Done: -2245.04457592 Eh
Zero-point correction 0.178623 Eh
Thermal correction to Energy 0.196294 Eh
Thermal correction to Enthalpy 0.197238 Eh
Thermal correction to Gibbs Free Energy 0.130111 Eh
Sum of electronic and zero-point Energies -2244.865953 Eh
Sum of electronic and thermal Energies -2244.848282 Eh
Sum of electronic and thermal Enthalpies -2244.847337 Eh
Sum of electronic and thermal Free Energies -2244.914465 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5799 1.0493 4.0928 6.2312

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.2208 -128.5892 -122.6645 -4.5071 -9.3952 -3.5552

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