GENERAL INFO

Title: 000108749
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85779
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 18 N 4 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: -1100.91229632 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5406 1.3079 -0.8311 1.6412

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.1563 -121.0307 -129.1927 -1.0298 8.0864 6.8359

JOB |

Energies

Energy Value Units
SCF Done: -1100.91234121 Eh
Zero-point correction 0.318896 Eh
Thermal correction to Energy 0.342445 Eh
Thermal correction to Enthalpy 0.343389 Eh
Thermal correction to Gibbs Free Energy 0.264220 Eh
Sum of electronic and zero-point Energies -1100.593445 Eh
Sum of electronic and thermal Energies -1100.569897 Eh
Sum of electronic and thermal Enthalpies -1100.568952 Eh
Sum of electronic and thermal Free Energies -1100.648121 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6034 0.8695 -1.2544 1.6412

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.2994 -117.2222 -133.9141 2.0027 7.9380 1.7891

Report data Creative Commons License
This HTML file Creative Commons License