GENERAL INFO

Title: 000083541
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55349
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 12 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -740.815694556 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5942 -1.0824 0.1709 1.9345

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.5636 -64.7771 -95.3932 5.5080 -3.3594 2.3694

JOB |

Energies

Energy Value Units
SCF Done: -740.815714669 Eh
Zero-point correction 0.225082 Eh
Thermal correction to Energy 0.239980 Eh
Thermal correction to Enthalpy 0.240925 Eh
Thermal correction to Gibbs Free Energy 0.182218 Eh
Sum of electronic and zero-point Energies -740.590632 Eh
Sum of electronic and thermal Energies -740.575734 Eh
Sum of electronic and thermal Enthalpies -740.574790 Eh
Sum of electronic and thermal Free Energies -740.633496 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2510 -1.1839 -0.2340 1.7382

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.2720 -65.0805 -95.5310 4.6137 -3.2141 1.6510

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