GENERAL INFO

Title: 000272145
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171474
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H6N2O3
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: -756.957720519 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5314 3.7331 0.0033 7.5230

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.8673 -96.8674 -92.1299 3.1584 -0.0258 -0.0069

JOB |

Energies

Energy Value Units
SCF Done: -756.957721200 Eh
Zero-point correction 0.151346 Eh
Thermal correction to Energy 0.162760 Eh
Thermal correction to Enthalpy 0.163704 Eh
Thermal correction to Gibbs Free Energy 0.113406 Eh
Sum of electronic and zero-point Energies -756.806376 Eh
Sum of electronic and thermal Energies -756.794961 Eh
Sum of electronic and thermal Enthalpies -756.794017 Eh
Sum of electronic and thermal Free Energies -756.844315 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3913 -3.9682 -0.0017 7.5229

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.4716 -96.4726 -92.1298 -3.5843 0.0263 -0.0095

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