GENERAL INFO

Title: 000174643
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105597
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 19 N 5 O 3
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: -1195.25742692 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1602 6.6154 -0.3708 8.3981

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.2519 -129.1494 -158.3803 15.8665 -0.1295 0.9563

JOB |

Energies

Energy Value Units
SCF Done: -1195.25738774 Eh
Zero-point correction 0.349460 Eh
Thermal correction to Energy 0.373432 Eh
Thermal correction to Enthalpy 0.374376 Eh
Thermal correction to Gibbs Free Energy 0.292372 Eh
Sum of electronic and zero-point Energies -1194.907928 Eh
Sum of electronic and thermal Energies -1194.883956 Eh
Sum of electronic and thermal Enthalpies -1194.883011 Eh
Sum of electronic and thermal Free Energies -1194.965016 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9959 -6.7463 -0.2412 8.3982

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.5659 -130.0835 -157.9967 -14.2972 -0.9710 3.4841

Report data Creative Commons License
This HTML file Creative Commons License