GENERAL INFO

Title: 000269226
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163797
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H16ClN5O2
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: -1426.07778893 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5203 -3.4604 -0.0023 3.4993

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.7528 -105.1433 -136.2896 -25.2662 2.6874 -1.1645

JOB |

Energies

Energy Value Units
SCF Done: -1426.07777550 Eh
Zero-point correction 0.291516 Eh
Thermal correction to Energy 0.313459 Eh
Thermal correction to Enthalpy 0.314403 Eh
Thermal correction to Gibbs Free Energy 0.237625 Eh
Sum of electronic and zero-point Energies -1425.786259 Eh
Sum of electronic and thermal Energies -1425.764317 Eh
Sum of electronic and thermal Enthalpies -1425.763372 Eh
Sum of electronic and thermal Free Energies -1425.840150 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2477 3.4910 -0.0129 3.4998

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.4410 -100.1556 -136.3916 -20.8671 -2.8436 0.9180

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