GENERAL INFO

Title: 000163851
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100820
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -625.042995262 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2168 7.3713 0.0039 9.0305

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.3798 -81.7645 -73.8913 15.3504 0.0073 0.0287

JOB |

Energies

Energy Value Units
SCF Done: -625.042998462 Eh
Zero-point correction 0.171968 Eh
Thermal correction to Energy 0.183402 Eh
Thermal correction to Enthalpy 0.184346 Eh
Thermal correction to Gibbs Free Energy 0.133286 Eh
Sum of electronic and zero-point Energies -624.871030 Eh
Sum of electronic and thermal Energies -624.859596 Eh
Sum of electronic and thermal Enthalpies -624.858652 Eh
Sum of electronic and thermal Free Energies -624.909713 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1199 7.4389 -0.0134 9.0305

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.7806 -82.8185 -73.8916 15.5000 -0.0310 0.0561

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