GENERAL INFO

Title: 000272199
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171450
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H8N4O2
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: -830.377962149 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7270 -5.6941 -0.0009 5.7404

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.7387 -101.4736 -105.6981 -20.9783 -0.0040 -0.0009

JOB |

Energies

Energy Value Units
SCF Done: -830.377971522 Eh
Zero-point correction 0.183788 Eh
Thermal correction to Energy 0.197251 Eh
Thermal correction to Enthalpy 0.198195 Eh
Thermal correction to Gibbs Free Energy 0.142000 Eh
Sum of electronic and zero-point Energies -830.194184 Eh
Sum of electronic and thermal Energies -830.180720 Eh
Sum of electronic and thermal Enthalpies -830.179776 Eh
Sum of electronic and thermal Free Energies -830.235972 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8278 5.6804 0.0009 5.7404

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.3747 -100.3332 -105.6983 20.7845 0.0040 -0.0014

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