GENERAL INFO

Title: 000035638
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24297
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 4 Cl 3 N 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: -2286.81819272 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1823 0.7897 0.1569 2.3261

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.2961 -125.4625 -110.9597 1.1212 1.5328 -5.6826

JOB |

Energies

Energy Value Units
SCF Done: -2286.81825888 Eh
Zero-point correction 0.113202 Eh
Thermal correction to Energy 0.127698 Eh
Thermal correction to Enthalpy 0.128642 Eh
Thermal correction to Gibbs Free Energy 0.067660 Eh
Sum of electronic and zero-point Energies -2286.705057 Eh
Sum of electronic and thermal Energies -2286.690561 Eh
Sum of electronic and thermal Enthalpies -2286.689617 Eh
Sum of electronic and thermal Free Energies -2286.750599 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0863 -1.0300 0.0070 2.3267

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.1159 -126.9008 -108.9503 1.3633 0.0514 0.1830

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