GENERAL INFO

Title: 000283161
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180400
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: -584.919058607 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3283 -2.6947 0.7315 2.8114

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.1637 -86.7192 -68.9317 9.2065 -3.2160 3.0133

JOB |

Energies

Energy Value Units
SCF Done: -584.919037899 Eh
Zero-point correction 0.139136 Eh
Thermal correction to Energy 0.149107 Eh
Thermal correction to Enthalpy 0.150051 Eh
Thermal correction to Gibbs Free Energy 0.102901 Eh
Sum of electronic and zero-point Energies -584.779902 Eh
Sum of electronic and thermal Energies -584.769931 Eh
Sum of electronic and thermal Enthalpies -584.768987 Eh
Sum of electronic and thermal Free Energies -584.816137 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2365 -2.7971 0.1556 2.8114

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.8417 -86.3147 -68.4321 11.1556 -1.5955 -1.0933

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