GENERAL INFO

Title: 000290247
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182760
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H15N3O2
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: -741.935421397 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5343 1.6036 1.1892 3.2262

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.4641 -95.1945 -86.8236 23.5189 2.9796 -6.4377

JOB |

Energies

Energy Value Units
SCF Done: -741.935392442 Eh
Zero-point correction 0.250920 Eh
Thermal correction to Energy 0.267153 Eh
Thermal correction to Enthalpy 0.268097 Eh
Thermal correction to Gibbs Free Energy 0.205644 Eh
Sum of electronic and zero-point Energies -741.684473 Eh
Sum of electronic and thermal Energies -741.668239 Eh
Sum of electronic and thermal Enthalpies -741.667295 Eh
Sum of electronic and thermal Free Energies -741.729748 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5673 0.8676 1.7499 3.2258

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.3928 -91.3151 -92.5013 21.0335 11.4851 -7.6145

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