GENERAL INFO

Title: 000251906
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154676
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H15N3O2
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: -817.998979883 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3745 -7.6539 3.0700 8.3604

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.0808 -105.6692 -109.2612 0.6384 -1.0151 -0.2168

JOB |

Energies

Energy Value Units
SCF Done: -817.998982608 Eh
Zero-point correction 0.259901 Eh
Thermal correction to Energy 0.276737 Eh
Thermal correction to Enthalpy 0.277681 Eh
Thermal correction to Gibbs Free Energy 0.213159 Eh
Sum of electronic and zero-point Energies -817.739081 Eh
Sum of electronic and thermal Energies -817.722246 Eh
Sum of electronic and thermal Enthalpies -817.721302 Eh
Sum of electronic and thermal Free Energies -817.785824 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3556 8.2497 0.0095 8.3604

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.0614 -106.1011 -108.9312 -1.0695 -0.0490 -0.0190

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