GENERAL INFO

Title: 000234854
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137894
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H7N3O3
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: -698.089052003 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6467 1.7300 0.0005 3.1619

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.4367 -89.1286 -80.9920 -4.7912 0.0004 -0.0005

JOB |

Energies

Energy Value Units
SCF Done: -698.089054309 Eh
Zero-point correction 0.147931 Eh
Thermal correction to Energy 0.159651 Eh
Thermal correction to Enthalpy 0.160595 Eh
Thermal correction to Gibbs Free Energy 0.108672 Eh
Sum of electronic and zero-point Energies -697.941123 Eh
Sum of electronic and thermal Energies -697.929403 Eh
Sum of electronic and thermal Enthalpies -697.928459 Eh
Sum of electronic and thermal Free Energies -697.980382 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6255 -1.7619 0.0005 3.1619

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.3136 -89.0935 -80.9920 -5.0226 -0.0002 0.0005

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