GENERAL INFO

Title: 000257785
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161585
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H10N4O3
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: -906.809736076 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9310 -2.6194 1.5186 6.6592

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.0670 -107.3988 -109.1787 5.1140 -7.6031 -3.4013

JOB |

Energies

Energy Value Units
SCF Done: -906.809728791 Eh
Zero-point correction 0.211719 Eh
Thermal correction to Energy 0.226984 Eh
Thermal correction to Enthalpy 0.227928 Eh
Thermal correction to Gibbs Free Energy 0.167905 Eh
Sum of electronic and zero-point Energies -906.598010 Eh
Sum of electronic and thermal Energies -906.582745 Eh
Sum of electronic and thermal Enthalpies -906.581801 Eh
Sum of electronic and thermal Free Energies -906.641824 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0394 2.4805 1.3097 6.6591

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.8838 -106.9526 -108.5704 4.2366 6.6283 3.9182

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