GENERAL INFO

Title: 000054149
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34941
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 13 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: -665.564370136 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8347 -1.5012 0.0313 2.3708

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.0819 -89.6871 -91.7221 -7.5002 -1.0571 -1.4230

JOB |

Energies

Energy Value Units
SCF Done: -665.564371385 Eh
Zero-point correction 0.225734 Eh
Thermal correction to Energy 0.239205 Eh
Thermal correction to Enthalpy 0.240149 Eh
Thermal correction to Gibbs Free Energy 0.183480 Eh
Sum of electronic and zero-point Energies -665.338637 Eh
Sum of electronic and thermal Energies -665.325167 Eh
Sum of electronic and thermal Enthalpies -665.324223 Eh
Sum of electronic and thermal Free Energies -665.380891 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8447 1.4891 0.0174 2.3708

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.6523 -89.4500 -91.8142 7.8013 1.4196 -1.3605

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