GENERAL INFO

Title: 000208748
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121861
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -703.601770481 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2674 3.4041 -0.2053 6.2749

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.8301 -93.7915 -98.7390 -1.7335 0.1922 -0.3472

JOB |

Energies

Energy Value Units
SCF Done: -703.601756754 Eh
Zero-point correction 0.229252 Eh
Thermal correction to Energy 0.243909 Eh
Thermal correction to Enthalpy 0.244853 Eh
Thermal correction to Gibbs Free Energy 0.185664 Eh
Sum of electronic and zero-point Energies -703.372504 Eh
Sum of electronic and thermal Energies -703.357848 Eh
Sum of electronic and thermal Enthalpies -703.356904 Eh
Sum of electronic and thermal Free Energies -703.416093 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4280 -3.1480 0.0407 6.2749

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.4459 -93.7159 -98.7562 3.5588 0.4017 -0.2970

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