GENERAL INFO

Title: 000037547
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25461
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 19 N 5 O 1
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: -1006.87460244 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1395 0.2664 1.2484 1.7111

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.7984 -126.3793 -135.3116 4.0901 11.9851 -4.5535

JOB |

Energies

Energy Value Units
SCF Done: -1006.87453550 Eh
Zero-point correction 0.337301 Eh
Thermal correction to Energy 0.358125 Eh
Thermal correction to Enthalpy 0.359069 Eh
Thermal correction to Gibbs Free Energy 0.286041 Eh
Sum of electronic and zero-point Energies -1006.537234 Eh
Sum of electronic and thermal Energies -1006.516411 Eh
Sum of electronic and thermal Enthalpies -1006.515467 Eh
Sum of electronic and thermal Free Energies -1006.588495 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1194 0.0409 -1.2928 1.7106

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.1861 -125.1561 -137.0096 -0.8429 12.9439 2.7348

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