GENERAL INFO

Title: 000265789
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166339
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: -666.738320199 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8676 6.0466 1.6430 6.5383

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.9207 -88.2158 -88.8649 -20.3978 -8.2728 1.8786

JOB |

Energies

Energy Value Units
SCF Done: -666.738329218 Eh
Zero-point correction 0.248109 Eh
Thermal correction to Energy 0.261355 Eh
Thermal correction to Enthalpy 0.262299 Eh
Thermal correction to Gibbs Free Energy 0.207365 Eh
Sum of electronic and zero-point Energies -666.490220 Eh
Sum of electronic and thermal Energies -666.476975 Eh
Sum of electronic and thermal Enthalpies -666.476030 Eh
Sum of electronic and thermal Free Energies -666.530964 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8708 -6.0966 -1.4428 6.5384

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.6174 -88.6208 -89.1893 20.3728 7.3890 1.5015

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