GENERAL INFO

Title: 000277980
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177327
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H18N6O2
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: -1136.04495476 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0166 0.7571 -3.0238 7.6779

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.6494 -145.6702 -147.1906 -15.4642 -25.5882 0.4957

JOB |

Energies

Energy Value Units
SCF Done: -1136.04496454 Eh
Zero-point correction 0.337517 Eh
Thermal correction to Energy 0.357880 Eh
Thermal correction to Enthalpy 0.358824 Eh
Thermal correction to Gibbs Free Energy 0.284664 Eh
Sum of electronic and zero-point Energies -1135.707448 Eh
Sum of electronic and thermal Energies -1135.687085 Eh
Sum of electronic and thermal Enthalpies -1135.686141 Eh
Sum of electronic and thermal Free Energies -1135.760301 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1676 -2.2500 1.5874 7.6783

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.1570 -144.8037 -146.5549 29.0416 4.7851 -0.5988

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