GENERAL INFO

Title: 000208859
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123203
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 16 N 4 O 5
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: -1212.88358018 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9454 -1.5507 0.4726 3.3620

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.4233 -150.5096 -148.6082 -3.4882 -8.4216 3.2381

JOB |

Energies

Energy Value Units
SCF Done: -1212.88358340 Eh
Zero-point correction 0.306672 Eh
Thermal correction to Energy 0.329569 Eh
Thermal correction to Enthalpy 0.330514 Eh
Thermal correction to Gibbs Free Energy 0.248717 Eh
Sum of electronic and zero-point Energies -1212.576911 Eh
Sum of electronic and thermal Energies -1212.554014 Eh
Sum of electronic and thermal Enthalpies -1212.553070 Eh
Sum of electronic and thermal Free Energies -1212.634866 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9471 -1.6064 0.1989 3.3624

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.3452 -152.6237 -146.7390 -0.7627 -8.9823 -1.3133

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