GENERAL INFO

Title: 000109995
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89169
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 11 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -571.358247815 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8289 -1.7331 -0.0479 1.9217

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.9501 -57.7052 -72.1863 0.0531 -0.8111 -0.6914

JOB |

Energies

Energy Value Units
SCF Done: -571.358271057 Eh
Zero-point correction 0.189870 Eh
Thermal correction to Energy 0.201773 Eh
Thermal correction to Enthalpy 0.202717 Eh
Thermal correction to Gibbs Free Energy 0.150392 Eh
Sum of electronic and zero-point Energies -571.168401 Eh
Sum of electronic and thermal Energies -571.156498 Eh
Sum of electronic and thermal Enthalpies -571.155554 Eh
Sum of electronic and thermal Free Energies -571.207879 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6439 -1.6484 0.0178 2.3281

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.6803 -57.5563 -72.2447 1.2571 0.0381 0.0548

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