GENERAL INFO

Title: 000214636
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127890
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: -867.481864464 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8766 -0.0032 -1.7836 2.5890

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.8395 -104.5621 -103.3604 -20.0905 5.8088 6.1353

JOB |

Energies

Energy Value Units
SCF Done: -867.481861504 Eh
Zero-point correction 0.180898 Eh
Thermal correction to Energy 0.195510 Eh
Thermal correction to Enthalpy 0.196454 Eh
Thermal correction to Gibbs Free Energy 0.137953 Eh
Sum of electronic and zero-point Energies -867.300964 Eh
Sum of electronic and thermal Energies -867.286352 Eh
Sum of electronic and thermal Enthalpies -867.285407 Eh
Sum of electronic and thermal Free Energies -867.343908 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8915 -0.1045 1.7644 2.5888

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.6755 -103.8143 -104.0944 19.8219 7.0183 -5.9584

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