GENERAL INFO

Title: 000214646
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127878
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H6N2O5
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: -869.176498266 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3171 7.1304 0.0028 7.8642

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.5349 -94.9438 -96.1548 -12.0822 -0.0050 -0.0041

JOB |

Energies

Energy Value Units
SCF Done: -869.176495018 Eh
Zero-point correction 0.151868 Eh
Thermal correction to Energy 0.165682 Eh
Thermal correction to Enthalpy 0.166626 Eh
Thermal correction to Gibbs Free Energy 0.110234 Eh
Sum of electronic and zero-point Energies -869.024627 Eh
Sum of electronic and thermal Energies -869.010813 Eh
Sum of electronic and thermal Enthalpies -869.009869 Eh
Sum of electronic and thermal Free Energies -869.066261 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4457 -7.0692 -0.0001 7.8643

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.1786 -95.7069 -96.1546 12.4580 0.0000 -0.0041

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