GENERAL INFO

Title: 000084283
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54950
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 6 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -659.052738914 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8888 5.9319 0.0005 8.3586

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.8528 -60.7403 -70.6746 -2.0126 -0.0022 0.0016

JOB |

Energies

Energy Value Units
SCF Done: -659.052733265 Eh
Zero-point correction 0.129135 Eh
Thermal correction to Energy 0.140768 Eh
Thermal correction to Enthalpy 0.141713 Eh
Thermal correction to Gibbs Free Energy 0.091156 Eh
Sum of electronic and zero-point Energies -658.923599 Eh
Sum of electronic and thermal Energies -658.911965 Eh
Sum of electronic and thermal Enthalpies -658.911021 Eh
Sum of electronic and thermal Free Energies -658.961577 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6864 -5.8924 -0.0005 8.1888

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.8971 -60.2814 -70.6743 2.9591 0.0022 0.0017

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