GENERAL INFO

Title: 000035265
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24550
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 7 Cl 3 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: -2229.16457939 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1138 2.4114 -0.0010 2.6562

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.4357 -97.9155 -110.6099 -16.9242 0.0016 -0.0112

JOB |

Energies

Energy Value Units
SCF Done: -2229.16449833 Eh
Zero-point correction 0.134637 Eh
Thermal correction to Energy 0.149104 Eh
Thermal correction to Enthalpy 0.150048 Eh
Thermal correction to Gibbs Free Energy 0.091680 Eh
Sum of electronic and zero-point Energies -2229.029861 Eh
Sum of electronic and thermal Energies -2229.015394 Eh
Sum of electronic and thermal Enthalpies -2229.014450 Eh
Sum of electronic and thermal Free Energies -2229.072819 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6142 2.1102 -0.0002 2.6568

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.3434 -89.7724 -110.6113 12.6029 -0.0073 0.0046

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