GENERAL INFO

Title: 000272926
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170874
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H12ClN5O
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: -1348.51345917 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9334 6.4384 0.2156 8.1141

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.5494 -132.4440 -122.7625 15.8984 1.4514 -4.4937

JOB |

Energies

Energy Value Units
SCF Done: -1348.51339568 Eh
Zero-point correction 0.242885 Eh
Thermal correction to Energy 0.260408 Eh
Thermal correction to Enthalpy 0.261352 Eh
Thermal correction to Gibbs Free Energy 0.194129 Eh
Sum of electronic and zero-point Energies -1348.270511 Eh
Sum of electronic and thermal Energies -1348.252988 Eh
Sum of electronic and thermal Enthalpies -1348.252044 Eh
Sum of electronic and thermal Free Energies -1348.319266 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2830 -6.0760 -1.0046 8.1140

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.2463 -129.3547 -121.5582 14.0544 1.3952 2.3933

Report data Creative Commons License
This HTML file Creative Commons License