GENERAL INFO

Title: 000053306
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33425
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 10 N 4
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: -643.352092184 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8059 -3.4078 -0.0409 3.8569

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.1803 -84.0903 -92.3287 -0.5945 -0.3912 0.0976

JOB |

Energies

Energy Value Units
SCF Done: -643.352100812 Eh
Zero-point correction 0.193444 Eh
Thermal correction to Energy 0.205239 Eh
Thermal correction to Enthalpy 0.206183 Eh
Thermal correction to Gibbs Free Energy 0.156277 Eh
Sum of electronic and zero-point Energies -643.158657 Eh
Sum of electronic and thermal Energies -643.146862 Eh
Sum of electronic and thermal Enthalpies -643.145918 Eh
Sum of electronic and thermal Free Energies -643.195824 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8713 3.3725 -0.0013 3.8569

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.3084 -84.6785 -92.3340 -0.1748 -0.0115 -0.0126

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