GENERAL INFO

Title: 000147892
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80571
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 16 N 4 O 6
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: -1211.86030384 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0022 -0.0035 -3.8630 3.8630

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.0440 -134.4665 -135.1876 -10.4197 -0.0295 -0.0231

JOB |

Energies

Energy Value Units
SCF Done: -1211.86030984 Eh
Zero-point correction 0.296812 Eh
Thermal correction to Energy 0.321837 Eh
Thermal correction to Enthalpy 0.322781 Eh
Thermal correction to Gibbs Free Energy 0.239715 Eh
Sum of electronic and zero-point Energies -1211.563498 Eh
Sum of electronic and thermal Energies -1211.538473 Eh
Sum of electronic and thermal Enthalpies -1211.537529 Eh
Sum of electronic and thermal Free Energies -1211.620595 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0026 0.0047 -3.8628 3.8628

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.6887 -135.8226 -135.6742 -8.0922 0.0306 0.0240

Report data Creative Commons License
This HTML file Creative Commons License