GENERAL INFO

Title: 000074084
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41660
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 9 N 3 O 1
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: -549.008719626 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8245 5.5584 -0.0010 5.6192

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.6705 -63.1854 -75.5504 17.9004 -0.0053 -0.0008

JOB |

Energies

Energy Value Units
SCF Done: -549.008725380 Eh
Zero-point correction 0.161834 Eh
Thermal correction to Energy 0.172987 Eh
Thermal correction to Enthalpy 0.173932 Eh
Thermal correction to Gibbs Free Energy 0.123684 Eh
Sum of electronic and zero-point Energies -548.846891 Eh
Sum of electronic and thermal Energies -548.835738 Eh
Sum of electronic and thermal Enthalpies -548.834794 Eh
Sum of electronic and thermal Free Energies -548.885042 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8978 -5.5470 0.0010 5.6192

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.4673 -64.0215 -75.5505 -16.8361 0.0051 -0.0007

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