GENERAL INFO

Title: 000251087
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155277
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: -869.180078061 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4240 -8.1463 -0.0835 9.2704

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.5078 -89.5092 -96.3282 -12.8501 -0.0521 -0.0114

JOB |

Energies

Energy Value Units
SCF Done: -869.180078234 Eh
Zero-point correction 0.151808 Eh
Thermal correction to Energy 0.165646 Eh
Thermal correction to Enthalpy 0.166590 Eh
Thermal correction to Gibbs Free Energy 0.109179 Eh
Sum of electronic and zero-point Energies -869.028271 Eh
Sum of electronic and thermal Energies -869.014432 Eh
Sum of electronic and thermal Enthalpies -869.013488 Eh
Sum of electronic and thermal Free Energies -869.070899 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4616 8.1262 -0.0097 9.2704

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.8760 -88.5781 -96.3285 -12.7954 -0.0406 -0.0365

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