GENERAL INFO

Title: 000034577
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28055
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -929.907429318 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.3610 1.5723 0.0927 9.4925

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.1643 -103.0612 -118.3217 10.2026 0.2491 0.6084

JOB |

Energies

Energy Value Units
SCF Done: -929.907427037 Eh
Zero-point correction 0.246495 Eh
Thermal correction to Energy 0.264734 Eh
Thermal correction to Enthalpy 0.265678 Eh
Thermal correction to Gibbs Free Energy 0.197979 Eh
Sum of electronic and zero-point Energies -929.660932 Eh
Sum of electronic and thermal Energies -929.642693 Eh
Sum of electronic and thermal Enthalpies -929.641749 Eh
Sum of electronic and thermal Free Energies -929.709448 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.3549 -1.6103 0.0116 9.4925

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.6537 -102.9581 -118.3445 -10.0447 0.0863 0.0259

Report data Creative Commons License
This HTML file Creative Commons License