GENERAL INFO

Title: 000175846
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106936
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 11 N 3 O 2
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: -739.439989052 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.6706 1.4961 -3.4856 9.4640

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.4416 -93.6939 -85.8993 2.7550 -8.8282 -1.5704

JOB |

Energies

Energy Value Units
SCF Done: -739.440002681 Eh
Zero-point correction 0.205488 Eh
Thermal correction to Energy 0.219581 Eh
Thermal correction to Enthalpy 0.220526 Eh
Thermal correction to Gibbs Free Energy 0.161799 Eh
Sum of electronic and zero-point Energies -739.234515 Eh
Sum of electronic and thermal Energies -739.220421 Eh
Sum of electronic and thermal Enthalpies -739.219477 Eh
Sum of electronic and thermal Free Energies -739.278203 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.9236 1.5714 -2.7324 9.4640

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.2167 -93.3715 -85.6388 -5.0909 5.6586 -2.7776

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