GENERAL INFO

Title: 000283370
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180256
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H16N4O
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: -874.233921124 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6138 -1.9396 5.0293 6.4897

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.4970 -125.1657 -112.7025 -8.6306 -0.7589 5.1141

JOB |

Energies

Energy Value Units
SCF Done: -874.233921447 Eh
Zero-point correction 0.286311 Eh
Thermal correction to Energy 0.304201 Eh
Thermal correction to Enthalpy 0.305145 Eh
Thermal correction to Gibbs Free Energy 0.237040 Eh
Sum of electronic and zero-point Energies -873.947610 Eh
Sum of electronic and thermal Energies -873.929720 Eh
Sum of electronic and thermal Enthalpies -873.928776 Eh
Sum of electronic and thermal Free Energies -873.996881 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9073 -5.1803 0.1402 6.4902

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.0440 -115.1010 -120.7588 2.8016 -5.6805 7.1146

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