GENERAL INFO

Title: 000100285
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81661
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 16 Cl 1 N 5 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: -1502.18694763 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3526 4.9715 -0.2106 5.1565

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.1640 -125.1486 -151.3535 -4.3794 -1.9454 -1.5671

JOB |

Energies

Energy Value Units
SCF Done: -1502.18695755 Eh
Zero-point correction 0.303760 Eh
Thermal correction to Energy 0.326244 Eh
Thermal correction to Enthalpy 0.327188 Eh
Thermal correction to Gibbs Free Energy 0.248571 Eh
Sum of electronic and zero-point Energies -1501.883198 Eh
Sum of electronic and thermal Energies -1501.860714 Eh
Sum of electronic and thermal Enthalpies -1501.859770 Eh
Sum of electronic and thermal Free Energies -1501.938387 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4121 4.9593 0.0236 5.1565

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.4217 -124.7060 -151.4430 5.7608 -2.0989 0.5858

Report data Creative Commons License
This HTML file Creative Commons License