GENERAL INFO

Title: 000013443
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10020
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 11 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: -739.431826017 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1602 -8.3613 2.3299 10.0979

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.4119 -92.0865 -91.2196 14.7642 -6.4131 4.1375

JOB |

Energies

Energy Value Units
SCF Done: -739.431822544 Eh
Zero-point correction 0.203262 Eh
Thermal correction to Energy 0.218168 Eh
Thermal correction to Enthalpy 0.219112 Eh
Thermal correction to Gibbs Free Energy 0.160493 Eh
Sum of electronic and zero-point Energies -739.228560 Eh
Sum of electronic and thermal Energies -739.213655 Eh
Sum of electronic and thermal Enthalpies -739.212711 Eh
Sum of electronic and thermal Free Energies -739.271330 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8700 8.7122 -1.5334 10.0981

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.7657 -95.3579 -90.0203 -15.3373 4.3533 3.1594

Report data Creative Commons License
This HTML file Creative Commons License