GENERAL INFO

Title: 000035803
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24197
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 13 N 3 O 3
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: -891.975604048 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5713 2.4181 -0.7804 3.6149

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.9783 -107.2557 -111.8006 28.3688 -7.1853 -0.8005

JOB |

Energies

Energy Value Units
SCF Done: -891.975592004 Eh
Zero-point correction 0.243983 Eh
Thermal correction to Energy 0.260646 Eh
Thermal correction to Enthalpy 0.261590 Eh
Thermal correction to Gibbs Free Energy 0.197442 Eh
Sum of electronic and zero-point Energies -891.731609 Eh
Sum of electronic and thermal Energies -891.714946 Eh
Sum of electronic and thermal Enthalpies -891.714002 Eh
Sum of electronic and thermal Free Energies -891.778150 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5817 -2.5262 0.1477 3.6151

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.2141 -107.4072 -111.9389 -28.8806 -0.4928 -0.2064

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