GENERAL INFO

Title: 000033398
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21864
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 12 Cl 3 N 5 O 2
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: -2115.25330037 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0134 3.3731 0.1324 3.3758

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.5994 -139.7966 -123.5552 7.5994 12.4266 2.7761

JOB |

Energies

Energy Value Units
SCF Done: -2115.25322389 Eh
Zero-point correction 0.215350 Eh
Thermal correction to Energy 0.234184 Eh
Thermal correction to Enthalpy 0.235129 Eh
Thermal correction to Gibbs Free Energy 0.165630 Eh
Sum of electronic and zero-point Energies -2115.037874 Eh
Sum of electronic and thermal Energies -2115.019040 Eh
Sum of electronic and thermal Enthalpies -2115.018095 Eh
Sum of electronic and thermal Free Energies -2115.087594 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2823 -3.3282 0.4910 3.3761

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.8228 -135.5049 -123.3100 9.8657 -12.9377 -1.9605

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