GENERAL INFO

Title: 000035627
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24294
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 4 Cl 3 N 3 O 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: -1963.97678349 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3549 -1.2920 1.2483 4.7109

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.2723 -119.2988 -105.5362 -4.4713 1.0665 -3.1053

JOB |

Energies

Energy Value Units
SCF Done: -1963.97678575 Eh
Zero-point correction 0.116280 Eh
Thermal correction to Energy 0.129981 Eh
Thermal correction to Enthalpy 0.130925 Eh
Thermal correction to Gibbs Free Energy 0.072946 Eh
Sum of electronic and zero-point Energies -1963.860506 Eh
Sum of electronic and thermal Energies -1963.846805 Eh
Sum of electronic and thermal Enthalpies -1963.845861 Eh
Sum of electronic and thermal Free Energies -1963.903840 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3929 0.6908 -1.5543 4.7106

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.4152 -119.9852 -104.7282 3.1274 -3.9155 2.3937

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