GENERAL INFO

Title: 000108478
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85957
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 15 N 5 O 4
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: -1191.73760094 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6961 -0.9800 -1.5271 2.4837

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.1536 -148.9233 -149.5545 3.1968 4.6494 15.4370

JOB |

Energies

Energy Value Units
SCF Done: -1191.73763491 Eh
Zero-point correction 0.292487 Eh
Thermal correction to Energy 0.316037 Eh
Thermal correction to Enthalpy 0.316981 Eh
Thermal correction to Gibbs Free Energy 0.235558 Eh
Sum of electronic and zero-point Energies -1191.445148 Eh
Sum of electronic and thermal Energies -1191.421598 Eh
Sum of electronic and thermal Enthalpies -1191.420653 Eh
Sum of electronic and thermal Free Energies -1191.502077 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7195 -0.6833 -1.6562 2.4833

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.2909 -149.5008 -147.4379 -4.7646 9.8230 14.5020

Report data Creative Commons License
This HTML file Creative Commons License