GENERAL INFO

Title: 000005163
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2890
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: -950.416346067 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3405 7.9053 0.0175 9.0185

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.3086 -120.0572 -134.2960 -16.9281 -0.0689 -0.0161

JOB |

Energies

Energy Value Units
SCF Done: -950.416345465 Eh
Zero-point correction 0.299798 Eh
Thermal correction to Energy 0.318441 Eh
Thermal correction to Enthalpy 0.319385 Eh
Thermal correction to Gibbs Free Energy 0.250206 Eh
Sum of electronic and zero-point Energies -950.116547 Eh
Sum of electronic and thermal Energies -950.097904 Eh
Sum of electronic and thermal Enthalpies -950.096960 Eh
Sum of electronic and thermal Free Energies -950.166139 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3532 7.8983 -0.0198 9.0185

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.6440 -120.5837 -134.2960 17.3778 -0.0651 0.0105

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