GENERAL INFO

Title: 000087914
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56860
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 6 Cl 3 N 3 O 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: -2551.36613702 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8262 3.0157 -2.7403 4.4653

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.6658 -140.3099 -146.4946 -9.6881 -8.8903 -0.7222

JOB |

Energies

Energy Value Units
SCF Done: -2551.36614525 Eh
Zero-point correction 0.151966 Eh
Thermal correction to Energy 0.171424 Eh
Thermal correction to Enthalpy 0.172368 Eh
Thermal correction to Gibbs Free Energy 0.101249 Eh
Sum of electronic and zero-point Energies -2551.214179 Eh
Sum of electronic and thermal Energies -2551.194721 Eh
Sum of electronic and thermal Enthalpies -2551.193777 Eh
Sum of electronic and thermal Free Energies -2551.264897 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9391 -3.7777 1.3799 4.4649

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.9856 -141.2117 -146.5870 5.5335 13.0911 1.1866

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