GENERAL INFO

Title: 000186667
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112408
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -874.256488894 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7794 -2.2501 3.0313 4.6880

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.2352 -124.0845 -111.4547 14.9194 -17.0780 -1.2244

JOB |

Energies

Energy Value Units
SCF Done: -874.256435114 Eh
Zero-point correction 0.284360 Eh
Thermal correction to Energy 0.303001 Eh
Thermal correction to Enthalpy 0.303945 Eh
Thermal correction to Gibbs Free Energy 0.235997 Eh
Sum of electronic and zero-point Energies -873.972075 Eh
Sum of electronic and thermal Energies -873.953434 Eh
Sum of electronic and thermal Enthalpies -873.952490 Eh
Sum of electronic and thermal Free Energies -874.020438 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8748 3.5574 1.0283 4.6879

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.6683 -110.0584 -123.6576 -22.6387 -6.3022 -3.8525

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