GENERAL INFO

Title: 000292148
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181316
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H7N3O2
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: -546.886705583 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9229 -4.6485 0.9368 8.3913

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.5895 -70.6515 -63.8573 -13.3126 4.5837 -0.2180

JOB |

Energies

Energy Value Units
SCF Done: -546.886710296 Eh
Zero-point correction 0.132861 Eh
Thermal correction to Energy 0.143021 Eh
Thermal correction to Enthalpy 0.143966 Eh
Thermal correction to Gibbs Free Energy 0.096504 Eh
Sum of electronic and zero-point Energies -546.753850 Eh
Sum of electronic and thermal Energies -546.743689 Eh
Sum of electronic and thermal Enthalpies -546.742745 Eh
Sum of electronic and thermal Free Energies -546.790206 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1202 -4.4398 0.0110 8.3910

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.9288 -67.3650 -64.5973 13.8549 0.0399 0.0391

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