GENERAL INFO

Title: 000025151
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17725
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 16 N 4 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: -950.303024579 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.2477 -0.0396 2.2148 10.4844

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.3128 -131.5246 -127.0263 13.4626 -26.4462 -5.2455

JOB |

Energies

Energy Value Units
SCF Done: -950.303025577 Eh
Zero-point correction 0.296559 Eh
Thermal correction to Energy 0.315574 Eh
Thermal correction to Enthalpy 0.316518 Eh
Thermal correction to Gibbs Free Energy 0.247832 Eh
Sum of electronic and zero-point Energies -950.006467 Eh
Sum of electronic and thermal Energies -949.987452 Eh
Sum of electronic and thermal Enthalpies -949.986508 Eh
Sum of electronic and thermal Free Energies -950.055194 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.3795 1.4766 -0.0481 10.4841

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.8211 -120.2696 -134.7294 30.0582 -0.4344 0.3397

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