GENERAL INFO

Title: 000284701
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179749
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H19N5O4
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: -1118.10535001 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7983 0.2157 -0.6216 5.8355

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.6807 -141.9047 -137.7187 -12.8107 -9.3422 -8.6791

JOB |

Energies

Energy Value Units
SCF Done: -1118.10533768 Eh
Zero-point correction 0.330425 Eh
Thermal correction to Energy 0.352373 Eh
Thermal correction to Enthalpy 0.353317 Eh
Thermal correction to Gibbs Free Energy 0.276805 Eh
Sum of electronic and zero-point Energies -1117.774912 Eh
Sum of electronic and thermal Energies -1117.752965 Eh
Sum of electronic and thermal Enthalpies -1117.752021 Eh
Sum of electronic and thermal Free Energies -1117.828533 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7553 0.7940 -0.5454 5.8353

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.2354 -137.6596 -144.4539 5.5448 -4.5024 9.7020

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