GENERAL INFO

Title: 000150768
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99734
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: -549.032255961 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9389 1.8243 -0.0006 5.2650

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.8913 -62.1211 -75.0806 9.5503 -0.0079 0.0006

JOB |

Energies

Energy Value Units
SCF Done: -549.032266524 Eh
Zero-point correction 0.162167 Eh
Thermal correction to Energy 0.172554 Eh
Thermal correction to Enthalpy 0.173498 Eh
Thermal correction to Gibbs Free Energy 0.126699 Eh
Sum of electronic and zero-point Energies -548.870100 Eh
Sum of electronic and thermal Energies -548.859713 Eh
Sum of electronic and thermal Enthalpies -548.858768 Eh
Sum of electronic and thermal Free Energies -548.905568 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0054 1.6328 0.0006 5.2650

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.7951 -62.9158 -75.0806 -8.9520 -0.0070 -0.0012

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