GENERAL INFO

Title: 000135726
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68725
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 10 N 4 O 1
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: -756.549871595 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0252 -1.2406 0.0147 2.3750

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.1469 -98.2858 -101.7836 -21.6129 0.0504 0.0255

JOB |

Energies

Energy Value Units
SCF Done: -756.549868591 Eh
Zero-point correction 0.202399 Eh
Thermal correction to Energy 0.215272 Eh
Thermal correction to Enthalpy 0.216216 Eh
Thermal correction to Gibbs Free Energy 0.161316 Eh
Sum of electronic and zero-point Energies -756.347469 Eh
Sum of electronic and thermal Energies -756.334597 Eh
Sum of electronic and thermal Enthalpies -756.333652 Eh
Sum of electronic and thermal Free Energies -756.388552 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0103 1.2647 0.0147 2.3751

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.1710 -97.6537 -101.7835 -21.8968 -0.0489 -0.0243

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