GENERAL INFO

Title: 000135874
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70083
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 8 N 2 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: -531.727443612 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7613 3.8544 -1.5316 4.2168

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.4971 -69.0879 -73.1968 -0.0896 1.2441 -6.2470

JOB |

Energies

Energy Value Units
SCF Done: -531.727441919 Eh
Zero-point correction 0.151580 Eh
Thermal correction to Energy 0.161184 Eh
Thermal correction to Enthalpy 0.162128 Eh
Thermal correction to Gibbs Free Energy 0.116829 Eh
Sum of electronic and zero-point Energies -531.575862 Eh
Sum of electronic and thermal Energies -531.566258 Eh
Sum of electronic and thermal Enthalpies -531.565314 Eh
Sum of electronic and thermal Free Energies -531.610612 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9963 -3.8285 1.4595 4.2167

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.6132 -69.2094 -73.4990 -0.8926 -1.4620 -5.9214

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