GENERAL INFO

Title: 000157431
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95044
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: -930.087118221 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.8751 1.1580 -0.2515 10.9395

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.3464 -120.9595 -117.3560 -0.8895 -0.4070 0.7143

JOB |

Energies

Energy Value Units
SCF Done: -930.087126939 Eh
Zero-point correction 0.251738 Eh
Thermal correction to Energy 0.268827 Eh
Thermal correction to Enthalpy 0.269771 Eh
Thermal correction to Gibbs Free Energy 0.206962 Eh
Sum of electronic and zero-point Energies -929.835389 Eh
Sum of electronic and thermal Energies -929.818300 Eh
Sum of electronic and thermal Enthalpies -929.817356 Eh
Sum of electronic and thermal Free Energies -929.880165 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.8848 -1.0648 0.2431 10.9395

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.6580 -120.8405 -117.3781 1.3682 0.5842 0.7546

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