GENERAL INFO

Title: 000081173
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50243
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 17 N 5 O 3
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: -1155.80455039 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8098 -3.9363 1.3480 8.8490

Quadrupole moment

XX YY ZZ XY XZ YZ
-237.8761 -149.2966 -145.0144 -13.8713 7.7293 -5.4545

JOB |

Energies

Energy Value Units
SCF Done: -1155.80457583 Eh
Zero-point correction 0.318878 Eh
Thermal correction to Energy 0.342419 Eh
Thermal correction to Enthalpy 0.343364 Eh
Thermal correction to Gibbs Free Energy 0.261745 Eh
Sum of electronic and zero-point Energies -1155.485698 Eh
Sum of electronic and thermal Energies -1155.462156 Eh
Sum of electronic and thermal Enthalpies -1155.461212 Eh
Sum of electronic and thermal Free Energies -1155.542830 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.8785 3.7713 1.4186 8.8490

Quadrupole moment

XX YY ZZ XY XZ YZ
-238.4884 -150.3661 -144.8531 -14.8979 -7.1322 5.3404

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