GENERAL INFO

Title: 000134196
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67922
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 19 N 5 O 2
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: -1082.06116406 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4631 -4.3922 -0.5909 4.6670

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.4277 -121.7503 -145.8337 7.3198 3.8659 1.9785

JOB |

Energies

Energy Value Units
SCF Done: -1082.06115655 Eh
Zero-point correction 0.341077 Eh
Thermal correction to Energy 0.363596 Eh
Thermal correction to Enthalpy 0.364540 Eh
Thermal correction to Gibbs Free Energy 0.287186 Eh
Sum of electronic and zero-point Energies -1081.720080 Eh
Sum of electronic and thermal Energies -1081.697561 Eh
Sum of electronic and thermal Enthalpies -1081.696616 Eh
Sum of electronic and thermal Free Energies -1081.773971 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4855 -4.3973 -0.4877 4.6670

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.9973 -121.7662 -145.8017 6.6428 3.6877 1.7883

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