GENERAL INFO

Title: 000244639
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149079
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H10ClN5O2
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: -1308.23940814 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8616 -2.7270 1.8087 3.3838

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.3055 -122.2856 -118.4936 -30.5726 -3.2246 2.1240

JOB |

Energies

Energy Value Units
SCF Done: -1308.23934712 Eh
Zero-point correction 0.206733 Eh
Thermal correction to Energy 0.223781 Eh
Thermal correction to Enthalpy 0.224725 Eh
Thermal correction to Gibbs Free Energy 0.160027 Eh
Sum of electronic and zero-point Energies -1308.032614 Eh
Sum of electronic and thermal Energies -1308.015566 Eh
Sum of electronic and thermal Enthalpies -1308.014622 Eh
Sum of electronic and thermal Free Energies -1308.079320 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5873 2.6482 -2.0231 3.3839

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.7659 -115.9998 -119.0125 32.3773 -0.0174 2.9905

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