GENERAL INFO

Title: 000288326
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184219
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H8N4O2
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: -754.210936009 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0134 3.4349 -1.5801 4.8349

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.7946 -87.3630 -94.9196 15.0481 -6.2246 -1.7729

JOB |

Energies

Energy Value Units
SCF Done: -754.210931182 Eh
Zero-point correction 0.169990 Eh
Thermal correction to Energy 0.182956 Eh
Thermal correction to Enthalpy 0.183900 Eh
Thermal correction to Gibbs Free Energy 0.128395 Eh
Sum of electronic and zero-point Energies -754.040941 Eh
Sum of electronic and thermal Energies -754.027976 Eh
Sum of electronic and thermal Enthalpies -754.027031 Eh
Sum of electronic and thermal Free Energies -754.082536 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0071 3.7859 -0.0027 4.8348

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.5849 -86.8170 -95.0704 -16.0847 0.0683 0.0852

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