GENERAL INFO

Title: 000069917
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49518
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: -741.731377357 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5109 -4.2255 0.2280 4.4933

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.0173 -91.9829 -108.0663 -4.0914 1.1941 1.4312

JOB |

Energies

Energy Value Units
SCF Done: -741.731376540 Eh
Zero-point correction 0.237134 Eh
Thermal correction to Energy 0.252523 Eh
Thermal correction to Enthalpy 0.253468 Eh
Thermal correction to Gibbs Free Energy 0.193856 Eh
Sum of electronic and zero-point Energies -741.494242 Eh
Sum of electronic and thermal Energies -741.478853 Eh
Sum of electronic and thermal Enthalpies -741.477909 Eh
Sum of electronic and thermal Free Energies -741.537521 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5575 -4.1990 -0.3654 4.4934

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.9102 -92.0550 -108.1638 3.4568 1.0769 -0.9821

Report data Creative Commons License
This HTML file Creative Commons License