GENERAL INFO

Title: 000247427
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149999
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H13N3O2
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: -778.809222989 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2201 -0.1419 0.9251 1.5378

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.8790 -107.3347 -105.6336 1.3605 6.3874 -10.0354

JOB |

Energies

Energy Value Units
SCF Done: -778.809189785 Eh
Zero-point correction 0.233887 Eh
Thermal correction to Energy 0.249393 Eh
Thermal correction to Enthalpy 0.250338 Eh
Thermal correction to Gibbs Free Energy 0.191157 Eh
Sum of electronic and zero-point Energies -778.575303 Eh
Sum of electronic and thermal Energies -778.559796 Eh
Sum of electronic and thermal Enthalpies -778.558852 Eh
Sum of electronic and thermal Free Energies -778.618033 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1766 0.0979 0.9854 1.5379

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.5296 -109.6094 -103.8978 -2.4473 3.8820 -10.1157

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