GENERAL INFO

Title: 000239693
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153758
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H13N3O
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: -741.687538273 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8773 -1.2392 -0.3822 3.1561

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.3543 -92.3916 -100.8406 3.5821 -4.7611 -4.6113

JOB |

Energies

Energy Value Units
SCF Done: -741.687564211 Eh
Zero-point correction 0.237523 Eh
Thermal correction to Energy 0.252110 Eh
Thermal correction to Enthalpy 0.253054 Eh
Thermal correction to Gibbs Free Energy 0.194348 Eh
Sum of electronic and zero-point Energies -741.450041 Eh
Sum of electronic and thermal Energies -741.435454 Eh
Sum of electronic and thermal Enthalpies -741.434510 Eh
Sum of electronic and thermal Free Energies -741.493216 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7576 -1.4202 -0.5839 3.1563

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.9668 -89.9706 -102.0886 4.9089 -3.5565 -2.8863

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