GENERAL INFO

Title: 000282297
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191401
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H19N7O2
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: -1191.42288560 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7723 2.0194 3.7843 5.1073

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.4885 -161.4227 -150.1080 21.8696 -6.9659 0.0785

JOB |

Energies

Energy Value Units
SCF Done: -1191.42277058 Eh
Zero-point correction 0.351651 Eh
Thermal correction to Energy 0.374680 Eh
Thermal correction to Enthalpy 0.375624 Eh
Thermal correction to Gibbs Free Energy 0.298717 Eh
Sum of electronic and zero-point Energies -1191.071119 Eh
Sum of electronic and thermal Energies -1191.048091 Eh
Sum of electronic and thermal Enthalpies -1191.047147 Eh
Sum of electronic and thermal Free Energies -1191.124054 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8665 -3.5642 -3.5541 5.1075

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.3570 -116.2141 -152.6152 -10.1448 8.1966 -5.0256

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