GENERAL INFO

Title: 000290934
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182288
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H9N3O2
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: -662.144821080 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6517 -2.1716 0.0027 6.0546

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.0787 -68.7236 -81.8170 -3.2996 0.0036 0.0028

JOB |

Energies

Energy Value Units
SCF Done: -662.144804168 Eh
Zero-point correction 0.171386 Eh
Thermal correction to Energy 0.183879 Eh
Thermal correction to Enthalpy 0.184823 Eh
Thermal correction to Gibbs Free Energy 0.131748 Eh
Sum of electronic and zero-point Energies -661.973418 Eh
Sum of electronic and thermal Energies -661.960925 Eh
Sum of electronic and thermal Enthalpies -661.959981 Eh
Sum of electronic and thermal Free Energies -662.013057 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6971 -2.0492 0.0027 6.0544

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.0065 -68.8480 -81.8167 -4.0473 0.0023 0.0033

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