GENERAL INFO

Title: 000108751
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85777
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 18 N 4 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: -987.711455215 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6252 -2.0521 2.3764 3.5355

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.5518 -110.4206 -117.5024 -24.1071 5.2840 -4.6097

JOB |

Energies

Energy Value Units
SCF Done: -987.711459351 Eh
Zero-point correction 0.311280 Eh
Thermal correction to Energy 0.332156 Eh
Thermal correction to Enthalpy 0.333100 Eh
Thermal correction to Gibbs Free Energy 0.261025 Eh
Sum of electronic and zero-point Energies -987.400180 Eh
Sum of electronic and thermal Energies -987.379304 Eh
Sum of electronic and thermal Enthalpies -987.378360 Eh
Sum of electronic and thermal Free Energies -987.450434 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7291 -2.7645 -1.3672 3.5358

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.3737 -106.0309 -120.0786 22.3225 -4.4864 -0.6080

Report data Creative Commons License
This HTML file Creative Commons License