GENERAL INFO

Title: 000037544
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25432
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 15 N 5 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: -928.362049856 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7205 -0.3120 -2.1940 2.3302

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.2446 -118.9231 -119.6071 7.5892 -12.6203 -4.0059

JOB |

Energies

Energy Value Units
SCF Done: -928.362061726 Eh
Zero-point correction 0.282007 Eh
Thermal correction to Energy 0.299631 Eh
Thermal correction to Enthalpy 0.300575 Eh
Thermal correction to Gibbs Free Energy 0.235071 Eh
Sum of electronic and zero-point Energies -928.080055 Eh
Sum of electronic and thermal Energies -928.062431 Eh
Sum of electronic and thermal Enthalpies -928.061487 Eh
Sum of electronic and thermal Free Energies -928.126991 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6705 -0.3736 -2.2010 2.3310

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.5661 -115.3482 -123.0120 9.0344 10.2199 3.2849

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