GENERAL INFO

Title: 000272240
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169482
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H9N3O2
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: -624.175450958 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5033 -4.6132 -0.0022 4.6406

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.4143 -70.9698 -74.3984 -29.6558 -0.0039 0.0037

JOB |

Energies

Energy Value Units
SCF Done: -624.175455976 Eh
Zero-point correction 0.166920 Eh
Thermal correction to Energy 0.178490 Eh
Thermal correction to Enthalpy 0.179434 Eh
Thermal correction to Gibbs Free Energy 0.128623 Eh
Sum of electronic and zero-point Energies -624.008536 Eh
Sum of electronic and thermal Energies -623.996966 Eh
Sum of electronic and thermal Enthalpies -623.996022 Eh
Sum of electronic and thermal Free Energies -624.046833 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3572 -4.6270 -0.0011 4.6407

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.5747 -72.8374 -74.3981 -30.9156 0.0006 0.0007

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