GENERAL INFO

Title: 000263683
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167512
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: -643.173496783 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0361 0.4679 4.4484 6.0247

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.4360 -100.6432 -94.3944 0.0644 10.2341 1.6216

JOB |

Energies

Energy Value Units
SCF Done: -643.173538746 Eh
Zero-point correction 0.182378 Eh
Thermal correction to Energy 0.198678 Eh
Thermal correction to Enthalpy 0.199622 Eh
Thermal correction to Gibbs Free Energy 0.139658 Eh
Sum of electronic and zero-point Energies -642.991161 Eh
Sum of electronic and thermal Energies -642.974861 Eh
Sum of electronic and thermal Enthalpies -642.973917 Eh
Sum of electronic and thermal Free Energies -643.033881 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4922 -0.0096 -4.0149 6.0249

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.6345 -100.5990 -97.2074 -0.0220 -9.6082 0.0063

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