GENERAL INFO

Title: 000286146
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178731
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H8N2O6
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: -907.360364486 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3559 -4.1556 -2.8503 6.6609

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.4196 -99.8243 -98.0601 6.4258 -5.8344 0.2055

JOB |

Energies

Energy Value Units
SCF Done: -907.360361228 Eh
Zero-point correction 0.169696 Eh
Thermal correction to Energy 0.185533 Eh
Thermal correction to Enthalpy 0.186477 Eh
Thermal correction to Gibbs Free Energy 0.123781 Eh
Sum of electronic and zero-point Energies -907.190666 Eh
Sum of electronic and thermal Energies -907.174828 Eh
Sum of electronic and thermal Enthalpies -907.173884 Eh
Sum of electronic and thermal Free Energies -907.236581 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2650 -4.7999 -1.7717 6.6609

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.2398 -99.4461 -98.3129 4.2192 -7.3391 0.7645

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