GENERAL INFO

Title: 000263696
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167500
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H15N3O
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: -666.762446600 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4169 -5.9630 1.1923 6.2439

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.5597 -86.9193 -94.1152 20.7057 -7.7126 -0.0141

JOB |

Energies

Energy Value Units
SCF Done: -666.762449334 Eh
Zero-point correction 0.245011 Eh
Thermal correction to Energy 0.260679 Eh
Thermal correction to Enthalpy 0.261624 Eh
Thermal correction to Gibbs Free Energy 0.199013 Eh
Sum of electronic and zero-point Energies -666.517439 Eh
Sum of electronic and thermal Energies -666.501770 Eh
Sum of electronic and thermal Enthalpies -666.500826 Eh
Sum of electronic and thermal Free Energies -666.563436 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3849 6.0458 0.7203 6.2441

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.2492 -87.3121 -94.1055 20.2397 5.8639 -0.5779

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