GENERAL INFO

Title: 000266150
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166066
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H7N3O2
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: -584.912431348 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5768 -0.9654 0.1494 3.7078

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.9803 -75.8584 -71.6461 -13.2032 0.0683 0.6148

JOB |

Energies

Energy Value Units
SCF Done: -584.912432593 Eh
Zero-point correction 0.139142 Eh
Thermal correction to Energy 0.149483 Eh
Thermal correction to Enthalpy 0.150427 Eh
Thermal correction to Gibbs Free Energy 0.102148 Eh
Sum of electronic and zero-point Energies -584.773291 Eh
Sum of electronic and thermal Energies -584.762950 Eh
Sum of electronic and thermal Enthalpies -584.762006 Eh
Sum of electronic and thermal Free Energies -584.810285 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5832 0.9534 0.0040 3.7078

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.3547 -75.7832 -71.6144 -13.2307 -0.0151 -0.0141

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