GENERAL INFO

Title: 000037204
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23309
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: -665.608208538 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1275 6.9855 -0.0355 6.9867

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.9876 -82.1719 -91.6055 19.8495 -0.1515 0.0663

JOB |

Energies

Energy Value Units
SCF Done: -665.608224109 Eh
Zero-point correction 0.222806 Eh
Thermal correction to Energy 0.235772 Eh
Thermal correction to Enthalpy 0.236716 Eh
Thermal correction to Gibbs Free Energy 0.183631 Eh
Sum of electronic and zero-point Energies -665.385418 Eh
Sum of electronic and thermal Energies -665.372452 Eh
Sum of electronic and thermal Enthalpies -665.371508 Eh
Sum of electronic and thermal Free Energies -665.424593 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0156 -6.9866 0.0348 6.9868

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.3542 -83.0574 -91.6052 -19.4798 0.1585 0.0481

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