GENERAL INFO

Title: 000206896
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123784
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H13N3O3
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: -930.059463211 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1784 1.8960 1.2201 2.5440

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.2752 -111.5172 -118.7344 -0.7840 5.8980 -3.1574

JOB |

Energies

Energy Value Units
SCF Done: -930.059454930 Eh
Zero-point correction 0.250427 Eh
Thermal correction to Energy 0.268133 Eh
Thermal correction to Enthalpy 0.269077 Eh
Thermal correction to Gibbs Free Energy 0.202764 Eh
Sum of electronic and zero-point Energies -929.809028 Eh
Sum of electronic and thermal Energies -929.791322 Eh
Sum of electronic and thermal Enthalpies -929.790378 Eh
Sum of electronic and thermal Free Energies -929.856691 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1759 1.9595 1.1180 2.5441

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.3875 -111.9192 -118.4042 -0.5573 6.1662 -3.6954

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