GENERAL INFO

Title: 000134090
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68003
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 19 N 5 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: -1193.37043174 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9542 -2.5263 0.7241 6.5084

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.1491 -174.4741 -144.2657 36.4343 -0.7160 12.4957

JOB |

Energies

Energy Value Units
SCF Done: -1193.37043021 Eh
Zero-point correction 0.338397 Eh
Thermal correction to Energy 0.360304 Eh
Thermal correction to Enthalpy 0.361248 Eh
Thermal correction to Gibbs Free Energy 0.286130 Eh
Sum of electronic and zero-point Energies -1193.032033 Eh
Sum of electronic and thermal Energies -1193.010127 Eh
Sum of electronic and thermal Enthalpies -1193.009182 Eh
Sum of electronic and thermal Free Energies -1193.084300 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4445 -5.4912 0.5819 6.5082

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.5751 -129.2719 -145.0855 26.2481 -11.3067 9.5643

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