GENERAL INFO

Title: 000272738
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171022
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H6N2O6
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: -944.334231970 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7095 4.9920 -1.1332 5.3969

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.7883 -112.6498 -95.2485 16.7507 1.7333 -0.6381

JOB |

Energies

Energy Value Units
SCF Done: -944.334243394 Eh
Zero-point correction 0.154900 Eh
Thermal correction to Energy 0.169257 Eh
Thermal correction to Enthalpy 0.170201 Eh
Thermal correction to Gibbs Free Energy 0.112204 Eh
Sum of electronic and zero-point Energies -944.179343 Eh
Sum of electronic and thermal Energies -944.164986 Eh
Sum of electronic and thermal Enthalpies -944.164042 Eh
Sum of electronic and thermal Free Energies -944.222039 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5667 5.0581 1.0429 5.3969

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.5351 -111.2042 -95.3073 -17.0790 2.1140 1.0328

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