GENERAL INFO

Title: 000292118
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181361
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H11N5O5
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: -998.144087291 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4234 4.0407 -0.9728 7.6507

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.9003 -110.3146 -113.3505 2.4568 -17.0151 10.4511

JOB |

Energies

Energy Value Units
SCF Done: -998.144067936 Eh
Zero-point correction 0.217590 Eh
Thermal correction to Energy 0.234253 Eh
Thermal correction to Enthalpy 0.235197 Eh
Thermal correction to Gibbs Free Energy 0.172369 Eh
Sum of electronic and zero-point Energies -997.926478 Eh
Sum of electronic and thermal Energies -997.909815 Eh
Sum of electronic and thermal Enthalpies -997.908871 Eh
Sum of electronic and thermal Free Energies -997.971699 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4224 -4.1507 -0.2350 7.6505

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.3991 -112.6834 -109.5283 5.7280 16.9758 -10.4284

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