GENERAL INFO

Title: 000235214
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137584
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H11ClN4O2
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: -1330.31068309 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6310 -2.0569 0.0467 2.1520

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.5629 -114.9648 -127.8339 -8.6731 -0.5895 -1.1859

JOB |

Energies

Energy Value Units
SCF Done: -1330.31067481 Eh
Zero-point correction 0.225296 Eh
Thermal correction to Energy 0.243123 Eh
Thermal correction to Enthalpy 0.244067 Eh
Thermal correction to Gibbs Free Energy 0.175511 Eh
Sum of electronic and zero-point Energies -1330.085379 Eh
Sum of electronic and thermal Energies -1330.067552 Eh
Sum of electronic and thermal Enthalpies -1330.066608 Eh
Sum of electronic and thermal Free Energies -1330.135164 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5882 2.0688 -0.0696 2.1519

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.4914 -114.4222 -127.9023 -6.8221 0.5692 0.4505

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