GENERAL INFO

Title: 000292579
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181019
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H13N3O
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: -665.624990609 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3969 -0.3600 1.1715 5.5343

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.7213 -85.3726 -91.5682 20.4400 -1.3146 1.1327

JOB |

Energies

Energy Value Units
SCF Done: -665.625002982 Eh
Zero-point correction 0.225089 Eh
Thermal correction to Energy 0.239201 Eh
Thermal correction to Enthalpy 0.240146 Eh
Thermal correction to Gibbs Free Energy 0.183741 Eh
Sum of electronic and zero-point Energies -665.399914 Eh
Sum of electronic and thermal Energies -665.385802 Eh
Sum of electronic and thermal Enthalpies -665.384857 Eh
Sum of electronic and thermal Free Energies -665.441262 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4096 -0.5270 -1.0419 5.5342

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.7927 -86.3576 -91.3259 -20.3348 -0.5043 -0.9493

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