GENERAL INFO

Title: 000230832
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135479
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: -794.014328369 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8232 -1.7340 -1.2733 5.2812

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.8958 -88.3332 -94.9016 -1.4543 -2.5271 7.5601

JOB |

Energies

Energy Value Units
SCF Done: -794.014328639 Eh
Zero-point correction 0.146792 Eh
Thermal correction to Energy 0.159473 Eh
Thermal correction to Enthalpy 0.160417 Eh
Thermal correction to Gibbs Free Energy 0.106697 Eh
Sum of electronic and zero-point Energies -793.867536 Eh
Sum of electronic and thermal Energies -793.854856 Eh
Sum of electronic and thermal Enthalpies -793.853911 Eh
Sum of electronic and thermal Free Energies -793.907631 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7801 1.7462 1.4117 5.2812

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.0446 -88.7525 -94.8860 1.7614 2.4085 7.4697

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