GENERAL INFO

Title: 000231737
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139818
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H10N4
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: -643.210156457 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7863 -1.5312 0.3022 6.9635

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.0819 -81.3021 -99.7337 -5.0414 -1.6081 7.5394

JOB |

Energies

Energy Value Units
SCF Done: -643.210178626 Eh
Zero-point correction 0.185096 Eh
Thermal correction to Energy 0.200007 Eh
Thermal correction to Enthalpy 0.200951 Eh
Thermal correction to Gibbs Free Energy 0.141013 Eh
Sum of electronic and zero-point Energies -643.025083 Eh
Sum of electronic and thermal Energies -643.010171 Eh
Sum of electronic and thermal Enthalpies -643.009227 Eh
Sum of electronic and thermal Free Energies -643.069166 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9214 -0.7641 -0.0186 6.9634

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.3810 -77.7095 -102.2944 3.4030 0.0686 0.2541

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