GENERAL INFO

Title: 000035272
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24559
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -2420.61982684 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3938 2.0603 -0.0003 2.4874

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.3600 -145.4861 -131.7873 -17.3132 0.0147 0.0016

JOB |

Energies

Energy Value Units
SCF Done: -2420.61984329 Eh
Zero-point correction 0.185442 Eh
Thermal correction to Energy 0.203605 Eh
Thermal correction to Enthalpy 0.204549 Eh
Thermal correction to Gibbs Free Energy 0.135496 Eh
Sum of electronic and zero-point Energies -2420.434401 Eh
Sum of electronic and thermal Energies -2420.416239 Eh
Sum of electronic and thermal Enthalpies -2420.415295 Eh
Sum of electronic and thermal Free Energies -2420.484347 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0051 2.2745 -0.0009 2.4867

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.2687 -136.6830 -131.7873 22.5123 0.0028 0.0023

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