GENERAL INFO

Title: 000214639
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127887
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: -867.494222695 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1090 1.2299 0.0066 1.6561

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.7421 -127.3687 -103.8897 -7.7573 0.0369 -0.0046

JOB |

Energies

Energy Value Units
SCF Done: -867.494216870 Eh
Zero-point correction 0.181411 Eh
Thermal correction to Energy 0.195845 Eh
Thermal correction to Enthalpy 0.196789 Eh
Thermal correction to Gibbs Free Energy 0.139011 Eh
Sum of electronic and zero-point Energies -867.312806 Eh
Sum of electronic and thermal Energies -867.298372 Eh
Sum of electronic and thermal Enthalpies -867.297427 Eh
Sum of electronic and thermal Free Energies -867.355206 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1261 -1.2143 0.0058 1.6561

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.6977 -127.6099 -103.8896 -6.5338 -0.0268 -0.0197

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