GENERAL INFO

Title: 000286546
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191150
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H7N3O3
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: -736.093525633 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9970 -6.0616 0.0013 7.2608

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.2336 -83.1494 -85.4274 -3.0921 0.0006 0.0030

JOB |

Energies

Energy Value Units
SCF Done: -736.093529856 Eh
Zero-point correction 0.154021 Eh
Thermal correction to Energy 0.166316 Eh
Thermal correction to Enthalpy 0.167261 Eh
Thermal correction to Gibbs Free Energy 0.114826 Eh
Sum of electronic and zero-point Energies -735.939509 Eh
Sum of electronic and thermal Energies -735.927213 Eh
Sum of electronic and thermal Enthalpies -735.926269 Eh
Sum of electronic and thermal Free Energies -735.978704 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8882 6.1320 -0.0013 7.2608

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.1286 -82.8860 -85.4275 3.3379 -0.0007 0.0032

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