GENERAL INFO

Title: 000035483
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24438
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 10 Cl 3 N 5 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: -2038.91631958 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9316 4.6937 1.1942 7.6577

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.9631 -118.0911 -121.3742 1.8754 -6.7854 -1.6230

JOB |

Energies

Energy Value Units
SCF Done: -2038.91624376 Eh
Zero-point correction 0.185935 Eh
Thermal correction to Energy 0.204660 Eh
Thermal correction to Enthalpy 0.205605 Eh
Thermal correction to Gibbs Free Energy 0.135445 Eh
Sum of electronic and zero-point Energies -2038.730309 Eh
Sum of electronic and thermal Energies -2038.711583 Eh
Sum of electronic and thermal Enthalpies -2038.710639 Eh
Sum of electronic and thermal Free Energies -2038.780799 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2933 3.7254 2.2708 7.6577

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.7730 -114.8784 -120.7532 1.4524 -8.5865 -2.0110

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