GENERAL INFO

Title: 000236790
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136123
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: -794.011736205 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6262 -2.3855 -0.7884 6.1617

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.7544 -95.4152 -92.2431 17.6093 1.9283 5.2885

JOB |

Energies

Energy Value Units
SCF Done: -794.011739029 Eh
Zero-point correction 0.146574 Eh
Thermal correction to Energy 0.159326 Eh
Thermal correction to Enthalpy 0.160270 Eh
Thermal correction to Gibbs Free Energy 0.105994 Eh
Sum of electronic and zero-point Energies -793.865165 Eh
Sum of electronic and thermal Energies -793.852413 Eh
Sum of electronic and thermal Enthalpies -793.851469 Eh
Sum of electronic and thermal Free Energies -793.905745 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6491 2.3397 0.7614 6.1617

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.5455 -94.9809 -92.2719 -17.4420 -1.7239 5.3979

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