GENERAL INFO

Title: 000295766
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186801
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H14ClN5O2
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: -1386.79573905 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0225 -0.3603 -0.0103 0.3611

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.1523 -130.6557 -130.7848 -11.5103 1.4096 -0.5407

JOB |

Energies

Energy Value Units
SCF Done: -1386.79572691 Eh
Zero-point correction 0.263873 Eh
Thermal correction to Energy 0.283942 Eh
Thermal correction to Enthalpy 0.284886 Eh
Thermal correction to Gibbs Free Energy 0.213266 Eh
Sum of electronic and zero-point Energies -1386.531854 Eh
Sum of electronic and thermal Energies -1386.511785 Eh
Sum of electronic and thermal Enthalpies -1386.510840 Eh
Sum of electronic and thermal Free Energies -1386.582461 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0034 0.3603 0.0166 0.3607

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.5498 -132.0529 -130.8554 9.4921 0.0005 0.0030

Report data Creative Commons License
This HTML file Creative Commons License