GENERAL INFO

Title: 000156393
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95609
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 15 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: -741.953716409 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6334 0.3219 -1.3783 4.8448

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.9300 -108.6797 -86.4106 6.6508 0.6661 -3.6127

JOB |

Energies

Energy Value Units
SCF Done: -741.953731812 Eh
Zero-point correction 0.249335 Eh
Thermal correction to Energy 0.266115 Eh
Thermal correction to Enthalpy 0.267059 Eh
Thermal correction to Gibbs Free Energy 0.204457 Eh
Sum of electronic and zero-point Energies -741.704397 Eh
Sum of electronic and thermal Energies -741.687617 Eh
Sum of electronic and thermal Enthalpies -741.686673 Eh
Sum of electronic and thermal Free Energies -741.749275 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6659 -1.0598 -0.7605 4.8448

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.4657 -94.3901 -100.2277 4.6315 -5.2655 11.4500

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