GENERAL INFO

Title: 000005746
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2605
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 18 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: -1176.02945392 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2498 -0.4545 -2.5182 2.8478

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.5750 -145.0307 -147.5457 -20.3833 -17.3810 -2.0084

JOB |

Energies

Energy Value Units
SCF Done: -1176.02947225 Eh
Zero-point correction 0.325033 Eh
Thermal correction to Energy 0.348080 Eh
Thermal correction to Enthalpy 0.349025 Eh
Thermal correction to Gibbs Free Energy 0.272298 Eh
Sum of electronic and zero-point Energies -1175.704439 Eh
Sum of electronic and thermal Energies -1175.681392 Eh
Sum of electronic and thermal Enthalpies -1175.680448 Eh
Sum of electronic and thermal Free Energies -1175.757175 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3569 0.5162 2.4499 2.8477

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.6917 -143.4249 -149.1225 21.9093 14.9367 -2.3728

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