GENERAL INFO

Title: 000167429
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103417
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 8 Cl 3 N 3 O 1 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: -2288.23032153 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6687 -4.9428 -0.0009 5.6173

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.9694 -122.4196 -115.2752 2.0457 -0.0099 0.0023

JOB |

Energies

Energy Value Units
SCF Done: -2288.23032028 Eh
Zero-point correction 0.148206 Eh
Thermal correction to Energy 0.163440 Eh
Thermal correction to Enthalpy 0.164384 Eh
Thermal correction to Gibbs Free Energy 0.102448 Eh
Sum of electronic and zero-point Energies -2288.082114 Eh
Sum of electronic and thermal Energies -2288.066880 Eh
Sum of electronic and thermal Enthalpies -2288.065936 Eh
Sum of electronic and thermal Free Energies -2288.127872 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7059 -4.9225 0.0097 5.6172

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.4642 -124.5948 -115.2753 4.4851 -0.0175 0.0236

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