GENERAL INFO

Title: 000210616
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127041
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H9N3O6
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: -1000.73793081 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8388 4.0519 1.3424 4.3502

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.5057 -116.1374 -106.0021 -9.1702 -3.3295 3.6813

JOB |

Energies

Energy Value Units
SCF Done: -1000.73796159 Eh
Zero-point correction 0.192891 Eh
Thermal correction to Energy 0.209452 Eh
Thermal correction to Enthalpy 0.210396 Eh
Thermal correction to Gibbs Free Energy 0.148551 Eh
Sum of electronic and zero-point Energies -1000.545070 Eh
Sum of electronic and thermal Energies -1000.528510 Eh
Sum of electronic and thermal Enthalpies -1000.527565 Eh
Sum of electronic and thermal Free Energies -1000.589411 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1002 -3.8226 1.7593 4.3495

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.1847 -118.2938 -105.4338 -10.5138 5.4960 -2.0092

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