GENERAL INFO

Title: 000071759
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46231
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -665.487006804 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4304 0.3268 -4.3671 5.0085

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.9924 -80.4990 -95.8267 -0.0126 -18.1749 2.3294

JOB |

Energies

Energy Value Units
SCF Done: -665.487025399 Eh
Zero-point correction 0.220332 Eh
Thermal correction to Energy 0.234583 Eh
Thermal correction to Enthalpy 0.235527 Eh
Thermal correction to Gibbs Free Energy 0.178187 Eh
Sum of electronic and zero-point Energies -665.266693 Eh
Sum of electronic and thermal Energies -665.252442 Eh
Sum of electronic and thermal Enthalpies -665.251498 Eh
Sum of electronic and thermal Free Energies -665.308839 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2320 0.8879 -4.3947 5.0083

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.1711 -79.5313 -98.1896 -5.2358 17.0964 1.4403

Report data Creative Commons License
This HTML file Creative Commons License