GENERAL INFO

Title: 000265516
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166564
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H12ClN5O2
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: -1195.28264400 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6772 -2.6714 -1.6095 4.1103

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.9397 -107.0620 -101.3820 4.6519 -3.4132 4.2075

JOB |

Energies

Energy Value Units
SCF Done: -1195.28266723 Eh
Zero-point correction 0.211216 Eh
Thermal correction to Energy 0.228185 Eh
Thermal correction to Enthalpy 0.229130 Eh
Thermal correction to Gibbs Free Energy 0.164210 Eh
Sum of electronic and zero-point Energies -1195.071451 Eh
Sum of electronic and thermal Energies -1195.054482 Eh
Sum of electronic and thermal Enthalpies -1195.053538 Eh
Sum of electronic and thermal Free Energies -1195.118457 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2395 -2.5976 -2.2657 4.1105

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.0090 -109.9754 -100.5673 1.1298 -0.0914 1.8302

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