GENERAL INFO

Title: 000269603
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163526
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H15ClN4O3
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: -1445.97466115 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2076 -5.1040 -1.2192 7.3930

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.3557 -128.5026 -143.9574 -20.6004 9.2358 5.5863

JOB |

Energies

Energy Value Units
SCF Done: -1445.97464977 Eh
Zero-point correction 0.282048 Eh
Thermal correction to Energy 0.301739 Eh
Thermal correction to Enthalpy 0.302683 Eh
Thermal correction to Gibbs Free Energy 0.229471 Eh
Sum of electronic and zero-point Energies -1445.692602 Eh
Sum of electronic and thermal Energies -1445.672910 Eh
Sum of electronic and thermal Enthalpies -1445.671966 Eh
Sum of electronic and thermal Free Energies -1445.745179 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3667 4.6484 -2.0617 7.3932

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.0802 -131.1247 -141.3883 -23.8801 -3.9133 -9.2586

Report data Creative Commons License
This HTML file Creative Commons License