GENERAL INFO

Title: 000253314
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158281
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: -548.988188066 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.5349 2.6972 -0.2020 8.9533

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.7588 -77.8305 -72.1430 -11.7365 -0.3886 0.2855

JOB |

Energies

Energy Value Units
SCF Done: -548.988190931 Eh
Zero-point correction 0.161899 Eh
Thermal correction to Energy 0.173010 Eh
Thermal correction to Enthalpy 0.173954 Eh
Thermal correction to Gibbs Free Energy 0.124883 Eh
Sum of electronic and zero-point Energies -548.826292 Eh
Sum of electronic and thermal Energies -548.815181 Eh
Sum of electronic and thermal Enthalpies -548.814237 Eh
Sum of electronic and thermal Free Energies -548.863308 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.3282 -3.2863 0.0071 8.9531

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.9019 -79.6685 -72.1490 -10.1666 -0.0196 -0.0076

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