GENERAL INFO

Title: 000262421
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168450
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H13ClN4O3
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: -1444.74920037 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9109 0.8196 -0.5046 1.3252

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.7994 -137.7066 -136.3179 1.6292 -2.7449 0.9303

JOB |

Energies

Energy Value Units
SCF Done: -1444.74918520 Eh
Zero-point correction 0.257901 Eh
Thermal correction to Energy 0.278078 Eh
Thermal correction to Enthalpy 0.279022 Eh
Thermal correction to Gibbs Free Energy 0.206079 Eh
Sum of electronic and zero-point Energies -1444.491284 Eh
Sum of electronic and thermal Energies -1444.471107 Eh
Sum of electronic and thermal Enthalpies -1444.470163 Eh
Sum of electronic and thermal Free Energies -1444.543106 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8852 0.7809 -0.6016 1.3249

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.5197 -136.3420 -137.2087 -1.5489 1.6860 1.0758

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