GENERAL INFO

Title: 000126741
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65279
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 9 Cl 1 N 4 O 2
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: -1329.12266180 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6335 -5.6228 0.0013 5.6583

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.3943 -141.7180 -116.0342 -12.4285 -0.0007 -0.0070

JOB |

Energies

Energy Value Units
SCF Done: -1329.12267621 Eh
Zero-point correction 0.203550 Eh
Thermal correction to Energy 0.219336 Eh
Thermal correction to Enthalpy 0.220280 Eh
Thermal correction to Gibbs Free Energy 0.159648 Eh
Sum of electronic and zero-point Energies -1328.919127 Eh
Sum of electronic and thermal Energies -1328.903340 Eh
Sum of electronic and thermal Enthalpies -1328.902396 Eh
Sum of electronic and thermal Free Energies -1328.963028 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0053 -5.5681 -0.0013 5.6581

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.9368 -137.9608 -116.0334 14.6875 -0.0013 0.0067

Report data Creative Commons License
This HTML file Creative Commons License