GENERAL INFO

Title: 000199143
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118990
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 21 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: -1083.17651500 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4761 -2.0224 0.5007 3.2361

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.0235 -136.0793 -140.1298 11.8705 -1.3693 -0.6140

JOB |

Energies

Energy Value Units
SCF Done: -1083.17651724 Eh
Zero-point correction 0.364919 Eh
Thermal correction to Energy 0.385669 Eh
Thermal correction to Enthalpy 0.386613 Eh
Thermal correction to Gibbs Free Energy 0.313194 Eh
Sum of electronic and zero-point Energies -1082.811598 Eh
Sum of electronic and thermal Energies -1082.790848 Eh
Sum of electronic and thermal Enthalpies -1082.789904 Eh
Sum of electronic and thermal Free Energies -1082.863324 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4889 -2.0450 -0.3087 3.2361

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.0777 -136.1262 -140.2328 -11.7095 0.0535 0.0824

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