GENERAL INFO

Title: 000250561
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155992
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H11N3O
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: -664.427345982 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9856 3.1423 0.0776 3.7178

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.5757 -77.3301 -92.5065 -11.5222 -0.3012 0.3698

JOB |

Energies

Energy Value Units
SCF Done: -664.427325332 Eh
Zero-point correction 0.204171 Eh
Thermal correction to Energy 0.216959 Eh
Thermal correction to Enthalpy 0.217903 Eh
Thermal correction to Gibbs Free Energy 0.164421 Eh
Sum of electronic and zero-point Energies -664.223155 Eh
Sum of electronic and thermal Energies -664.210367 Eh
Sum of electronic and thermal Enthalpies -664.209423 Eh
Sum of electronic and thermal Free Energies -664.262905 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8195 -3.2423 -0.0028 3.7179

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.7627 -78.5863 -92.5155 10.6257 0.0218 0.0028

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