GENERAL INFO

Title: 000042725
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29704
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -741.729630655 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6800 -5.5078 -0.7645 6.6680

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.0968 -91.2536 -103.8906 0.9815 1.6428 2.4249

JOB |

Energies

Energy Value Units
SCF Done: -741.729627234 Eh
Zero-point correction 0.237694 Eh
Thermal correction to Energy 0.252790 Eh
Thermal correction to Enthalpy 0.253734 Eh
Thermal correction to Gibbs Free Energy 0.194761 Eh
Sum of electronic and zero-point Energies -741.491933 Eh
Sum of electronic and thermal Energies -741.476837 Eh
Sum of electronic and thermal Enthalpies -741.475893 Eh
Sum of electronic and thermal Free Energies -741.534867 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7350 5.4977 0.5373 6.6681

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.4576 -91.4890 -104.0684 -1.7846 -1.3810 1.9563

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