GENERAL INFO

Title: 000202765
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121116
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 12 Cl 1 N 5
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: -1273.39761615 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1324 2.7100 -0.0533 2.7138

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.3368 -98.1137 -131.6779 19.3217 -0.4701 -0.4274

JOB |

Energies

Energy Value Units
SCF Done: -1273.39764926 Eh
Zero-point correction 0.240890 Eh
Thermal correction to Energy 0.257382 Eh
Thermal correction to Enthalpy 0.258326 Eh
Thermal correction to Gibbs Free Energy 0.195096 Eh
Sum of electronic and zero-point Energies -1273.156759 Eh
Sum of electronic and thermal Energies -1273.140267 Eh
Sum of electronic and thermal Enthalpies -1273.139323 Eh
Sum of electronic and thermal Free Energies -1273.202553 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2914 2.6979 -0.0101 2.7136

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.2307 -95.5437 -131.6812 -15.9062 -0.0110 -0.0299

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