GENERAL INFO

Title: 000032671
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19395
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 11 Cl 3 N 4 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: -1984.81436442 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2539 -0.8282 -0.0403 4.3340

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.4635 -111.4864 -114.3597 18.4755 0.2902 0.1995

JOB |

Energies

Energy Value Units
SCF Done: -1984.81446862 Eh
Zero-point correction 0.192756 Eh
Thermal correction to Energy 0.209031 Eh
Thermal correction to Enthalpy 0.209975 Eh
Thermal correction to Gibbs Free Energy 0.146675 Eh
Sum of electronic and zero-point Energies -1984.621712 Eh
Sum of electronic and thermal Energies -1984.605438 Eh
Sum of electronic and thermal Enthalpies -1984.604494 Eh
Sum of electronic and thermal Free Energies -1984.667794 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3191 0.3507 0.0414 4.3335

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.7515 -107.1723 -114.3585 -16.0333 -0.2672 0.2555

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