GENERAL INFO

Title: 000290219
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180858
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H9N3O
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: -549.030119009 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8865 -5.4679 0.0028 6.1830

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.6949 -66.4777 -72.1225 -1.9043 0.0082 -0.0066

JOB |

Energies

Energy Value Units
SCF Done: -549.030117249 Eh
Zero-point correction 0.162277 Eh
Thermal correction to Energy 0.172379 Eh
Thermal correction to Enthalpy 0.173324 Eh
Thermal correction to Gibbs Free Energy 0.127161 Eh
Sum of electronic and zero-point Energies -548.867840 Eh
Sum of electronic and thermal Energies -548.857738 Eh
Sum of electronic and thermal Enthalpies -548.856794 Eh
Sum of electronic and thermal Free Energies -548.902957 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7869 5.5194 -0.0028 6.1831

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.0392 -67.4708 -72.1226 2.4946 -0.0084 -0.0065

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