GENERAL INFO

Title: 000226794
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143715
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: -622.057429809 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1193 -5.0608 2.6793 9.1365

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.0133 -78.8781 -69.6819 1.2200 1.2430 2.8565

JOB |

Energies

Energy Value Units
SCF Done: -622.057448667 Eh
Zero-point correction 0.138036 Eh
Thermal correction to Energy 0.148758 Eh
Thermal correction to Enthalpy 0.149702 Eh
Thermal correction to Gibbs Free Energy 0.100798 Eh
Sum of electronic and zero-point Energies -621.919412 Eh
Sum of electronic and thermal Energies -621.908691 Eh
Sum of electronic and thermal Enthalpies -621.907747 Eh
Sum of electronic and thermal Free Energies -621.956651 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9176 -6.9609 0.0896 9.1367

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.2516 -77.5004 -68.3782 4.9541 3.7562 0.8893

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