GENERAL INFO

Title: 000267435
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165174
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H8N4O3
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: -867.510872288 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.5330 -1.0514 -0.4077 12.5836

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.0875 -112.1755 -105.3800 0.7694 -0.6799 -6.4186

JOB |

Energies

Energy Value Units
SCF Done: -867.510874072 Eh
Zero-point correction 0.182027 Eh
Thermal correction to Energy 0.196227 Eh
Thermal correction to Enthalpy 0.197171 Eh
Thermal correction to Gibbs Free Energy 0.140343 Eh
Sum of electronic and zero-point Energies -867.328847 Eh
Sum of electronic and thermal Energies -867.314647 Eh
Sum of electronic and thermal Enthalpies -867.313703 Eh
Sum of electronic and thermal Free Energies -867.370531 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.5395 -0.9396 -0.4772 12.5837

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.3372 -113.3696 -104.0974 0.0296 -0.1816 -5.5715

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