GENERAL INFO

Title: 000255453
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156522
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H9N3O5
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: -963.709163338 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8868 3.3711 -3.2679 5.0600

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.5127 -103.1295 -113.1388 25.3135 4.0917 0.7242

JOB |

Energies

Energy Value Units
SCF Done: -963.709193470 Eh
Zero-point correction 0.194806 Eh
Thermal correction to Energy 0.211674 Eh
Thermal correction to Enthalpy 0.212618 Eh
Thermal correction to Gibbs Free Energy 0.147550 Eh
Sum of electronic and zero-point Energies -963.514388 Eh
Sum of electronic and thermal Energies -963.497519 Eh
Sum of electronic and thermal Enthalpies -963.496575 Eh
Sum of electronic and thermal Free Energies -963.561644 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8716 3.9042 -2.6182 5.0597

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.3186 -104.6119 -113.5596 25.0955 8.3162 0.8020

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