GENERAL INFO

Title: 000035266
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24555
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 9 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: -2268.40831022 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4186 2.8641 0.0016 2.8945

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.1958 -116.5382 -116.6520 -16.0463 0.0097 -0.0058

JOB |

Energies

Energy Value Units
SCF Done: -2268.40829249 Eh
Zero-point correction 0.161774 Eh
Thermal correction to Energy 0.177284 Eh
Thermal correction to Enthalpy 0.178228 Eh
Thermal correction to Gibbs Free Energy 0.117271 Eh
Sum of electronic and zero-point Energies -2268.246518 Eh
Sum of electronic and thermal Energies -2268.231008 Eh
Sum of electronic and thermal Enthalpies -2268.230064 Eh
Sum of electronic and thermal Free Energies -2268.291021 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5885 2.8338 -0.0030 2.8943

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.4813 -101.8525 -116.6508 17.4416 0.0008 0.0032

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