GENERAL INFO

Title: 000063895
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40330
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 13 N 3 O 2
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: -740.728988006 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1931 0.3760 1.1692 1.7123

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.7207 -98.4163 -87.2443 -2.4782 6.1225 -5.6110

JOB |

Energies

Energy Value Units
SCF Done: -740.728955014 Eh
Zero-point correction 0.230028 Eh
Thermal correction to Energy 0.244552 Eh
Thermal correction to Enthalpy 0.245496 Eh
Thermal correction to Gibbs Free Energy 0.187037 Eh
Sum of electronic and zero-point Energies -740.498927 Eh
Sum of electronic and thermal Energies -740.484403 Eh
Sum of electronic and thermal Enthalpies -740.483459 Eh
Sum of electronic and thermal Free Energies -740.541918 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3264 1.0500 -0.2654 1.7124

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.8288 -97.3025 -90.3940 -4.2608 6.7519 -5.9340

Report data Creative Commons License
This HTML file Creative Commons License