GENERAL INFO

Title: 000072119
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46047
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: -1006.78504715 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9202 0.9829 -0.0562 1.3476

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.3473 -147.6488 -139.9734 16.0986 -9.5257 7.0384

JOB |

Energies

Energy Value Units
SCF Done: -1006.78503369 Eh
Zero-point correction 0.336293 Eh
Thermal correction to Energy 0.356965 Eh
Thermal correction to Enthalpy 0.357910 Eh
Thermal correction to Gibbs Free Energy 0.282902 Eh
Sum of electronic and zero-point Energies -1006.448741 Eh
Sum of electronic and thermal Energies -1006.428068 Eh
Sum of electronic and thermal Enthalpies -1006.427124 Eh
Sum of electronic and thermal Free Energies -1006.502131 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9562 0.9017 0.2966 1.3473

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.8410 -150.3579 -136.2151 19.0871 -2.8164 2.7753

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