GENERAL INFO

Title: 000285646
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179112
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H6N2O4
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: -794.016041566 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1151 1.9644 -0.3931 2.9132

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.5956 -84.9567 -91.5293 -3.5605 -1.1173 -3.3576

JOB |

Energies

Energy Value Units
SCF Done: -794.016043864 Eh
Zero-point correction 0.147229 Eh
Thermal correction to Energy 0.159853 Eh
Thermal correction to Enthalpy 0.160797 Eh
Thermal correction to Gibbs Free Energy 0.106107 Eh
Sum of electronic and zero-point Energies -793.868815 Eh
Sum of electronic and thermal Energies -793.856191 Eh
Sum of electronic and thermal Enthalpies -793.855247 Eh
Sum of electronic and thermal Free Energies -793.909937 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1382 1.9431 0.3739 2.9133

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.6532 -84.9513 -91.5397 3.3747 -1.2553 3.3940

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