GENERAL INFO

Title: 000147803
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80619
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: -548.942477380 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3063 1.5880 0.1661 2.0629

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.4619 -70.1404 -69.2630 -5.1965 -3.9238 -4.4681

JOB |

Energies

Energy Value Units
SCF Done: -548.942476698 Eh
Zero-point correction 0.160375 Eh
Thermal correction to Energy 0.171554 Eh
Thermal correction to Enthalpy 0.172498 Eh
Thermal correction to Gibbs Free Energy 0.121300 Eh
Sum of electronic and zero-point Energies -548.782102 Eh
Sum of electronic and thermal Energies -548.770923 Eh
Sum of electronic and thermal Enthalpies -548.769979 Eh
Sum of electronic and thermal Free Energies -548.821177 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3143 -1.5585 -0.3153 2.0630

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.0752 -68.9820 -70.5572 4.6955 4.7420 -4.5304

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