GENERAL INFO

Title: 000215077
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127600
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H15N3O2
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: -779.995223123 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1385 1.2950 0.2759 2.5152

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.1275 -104.5539 -97.8905 8.4134 -3.2955 1.5976

JOB |

Energies

Energy Value Units
SCF Done: -779.995202821 Eh
Zero-point correction 0.256729 Eh
Thermal correction to Energy 0.273074 Eh
Thermal correction to Enthalpy 0.274018 Eh
Thermal correction to Gibbs Free Energy 0.211586 Eh
Sum of electronic and zero-point Energies -779.738474 Eh
Sum of electronic and thermal Energies -779.722129 Eh
Sum of electronic and thermal Enthalpies -779.721185 Eh
Sum of electronic and thermal Free Energies -779.783617 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1261 1.3320 0.1776 2.5152

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.8272 -104.1586 -98.3094 8.2029 -4.0287 2.1838

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