GENERAL INFO

Title: 000055844
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36891
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 13 N 3 O 2
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: -778.772206266 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3957 -2.1559 0.1267 6.7505

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.4185 -101.1773 -104.3384 3.9366 -13.4099 5.3395

JOB |

Energies

Energy Value Units
SCF Done: -778.772191213 Eh
Zero-point correction 0.233137 Eh
Thermal correction to Energy 0.249380 Eh
Thermal correction to Enthalpy 0.250324 Eh
Thermal correction to Gibbs Free Energy 0.188463 Eh
Sum of electronic and zero-point Energies -778.539054 Eh
Sum of electronic and thermal Energies -778.522811 Eh
Sum of electronic and thermal Enthalpies -778.521867 Eh
Sum of electronic and thermal Free Energies -778.583728 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3547 -0.1654 2.2712 6.7503

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.8783 -103.0343 -102.4643 -15.4030 -4.9035 -5.1264

Report data Creative Commons License
This HTML file Creative Commons License