GENERAL INFO

Title: 000264586
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162695
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H7N5O5
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: -881.583922526 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7510 2.1471 1.8486 2.9311

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.6361 -105.9687 -93.4307 8.5313 -2.1642 -0.2052

JOB |

Energies

Energy Value Units
SCF Done: -881.583911852 Eh
Zero-point correction 0.153646 Eh
Thermal correction to Energy 0.168771 Eh
Thermal correction to Enthalpy 0.169715 Eh
Thermal correction to Gibbs Free Energy 0.109732 Eh
Sum of electronic and zero-point Energies -881.430266 Eh
Sum of electronic and thermal Energies -881.415141 Eh
Sum of electronic and thermal Enthalpies -881.414196 Eh
Sum of electronic and thermal Free Energies -881.474179 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7621 -2.3536 -1.5721 2.9312

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.3214 -105.4451 -93.3574 -8.4615 2.9324 0.6545

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