GENERAL INFO

Title: 000296864
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189407
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H7N3O3
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: -622.011772494 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4788 3.6293 -4.3326 5.8421

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.8849 -82.3535 -74.6863 10.2354 -16.1726 8.0719

JOB |

Energies

Energy Value Units
SCF Done: -622.011765884 Eh
Zero-point correction 0.133260 Eh
Thermal correction to Energy 0.146201 Eh
Thermal correction to Enthalpy 0.147145 Eh
Thermal correction to Gibbs Free Energy 0.091202 Eh
Sum of electronic and zero-point Energies -621.878506 Eh
Sum of electronic and thermal Energies -621.865565 Eh
Sum of electronic and thermal Enthalpies -621.864621 Eh
Sum of electronic and thermal Free Energies -621.920564 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6344 5.3326 1.7386 5.8421

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.7924 -88.3817 -67.8099 -15.9550 -7.1245 2.2907

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