GENERAL INFO

Title: 000151173
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99441
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 11 N 3 O 4
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: -775.638781185 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5022 -6.9923 -1.1417 7.1027

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.8752 -81.5666 -90.0444 10.4180 -4.8142 8.9269

JOB |

Energies

Energy Value Units
SCF Done: -775.638767173 Eh
Zero-point correction 0.198358 Eh
Thermal correction to Energy 0.212160 Eh
Thermal correction to Enthalpy 0.213104 Eh
Thermal correction to Gibbs Free Energy 0.157641 Eh
Sum of electronic and zero-point Energies -775.440409 Eh
Sum of electronic and thermal Energies -775.426607 Eh
Sum of electronic and thermal Enthalpies -775.425663 Eh
Sum of electronic and thermal Free Energies -775.481126 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6057 6.8953 -1.5946 7.1032

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.4437 -86.6724 -88.4815 11.4994 3.7252 -8.0964

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