GENERAL INFO

Title: 000052360
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33978
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 14 N 4 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: -796.049079732 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2604 0.5366 0.0491 5.2879

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.6550 -100.7930 -100.5657 0.7293 -0.0521 -0.0061

JOB |

Energies

Energy Value Units
SCF Done: -796.049072402 Eh
Zero-point correction 0.243803 Eh
Thermal correction to Energy 0.260926 Eh
Thermal correction to Enthalpy 0.261871 Eh
Thermal correction to Gibbs Free Energy 0.199322 Eh
Sum of electronic and zero-point Energies -795.805269 Eh
Sum of electronic and thermal Energies -795.788146 Eh
Sum of electronic and thermal Enthalpies -795.787202 Eh
Sum of electronic and thermal Free Energies -795.849750 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2495 0.6363 -0.0055 5.2879

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.8832 -100.8063 -100.5644 -0.6882 -0.0002 -0.0098

Report data Creative Commons License
This HTML file Creative Commons License