GENERAL INFO

Title: 000145775
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79074
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 7 N 3 O 3
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: -698.001207210 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.5181 2.1569 0.0012 8.7870

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.8213 -79.0265 -81.3371 13.8169 0.0014 -0.0014

JOB |

Energies

Energy Value Units
SCF Done: -698.001209053 Eh
Zero-point correction 0.147441 Eh
Thermal correction to Energy 0.159589 Eh
Thermal correction to Enthalpy 0.160533 Eh
Thermal correction to Gibbs Free Energy 0.107218 Eh
Sum of electronic and zero-point Energies -697.853769 Eh
Sum of electronic and thermal Energies -697.841620 Eh
Sum of electronic and thermal Enthalpies -697.840676 Eh
Sum of electronic and thermal Free Energies -697.893991 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.4945 2.2480 0.0012 8.7870

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.1461 -79.1496 -81.3370 13.5139 0.0021 -0.0016

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