GENERAL INFO

Title: 000035484
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24413
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -2191.14995443 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5516 -6.2336 0.0627 7.1747

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.8223 -131.4885 -144.8757 -6.4940 0.3396 -0.1956

JOB |

Energies

Energy Value Units
SCF Done: -2191.15001564 Eh
Zero-point correction 0.210373 Eh
Thermal correction to Energy 0.227988 Eh
Thermal correction to Enthalpy 0.228932 Eh
Thermal correction to Gibbs Free Energy 0.162994 Eh
Sum of electronic and zero-point Energies -2190.939643 Eh
Sum of electronic and thermal Energies -2190.922028 Eh
Sum of electronic and thermal Enthalpies -2190.921084 Eh
Sum of electronic and thermal Free Energies -2190.987022 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1490 5.8532 -0.0695 7.1750

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.8567 -126.8784 -144.8743 0.3751 -0.2702 -0.2802

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