GENERAL INFO

Title: 000067134
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41494
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 13 N 3 O 1
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: -741.688213193 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.4637 2.6371 -1.0976 11.8142

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.2344 -84.8948 -103.8415 -13.7426 -2.7894 -0.4196

JOB |

Energies

Energy Value Units
SCF Done: -741.688202241 Eh
Zero-point correction 0.235200 Eh
Thermal correction to Energy 0.250581 Eh
Thermal correction to Enthalpy 0.251525 Eh
Thermal correction to Gibbs Free Energy 0.192792 Eh
Sum of electronic and zero-point Energies -741.453003 Eh
Sum of electronic and thermal Energies -741.437621 Eh
Sum of electronic and thermal Enthalpies -741.436677 Eh
Sum of electronic and thermal Free Energies -741.495410 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.7210 1.4601 -0.2486 11.8142

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.6741 -82.1351 -104.2756 -10.8702 -3.2420 0.2242

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