GENERAL INFO

Title: 000250240
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157665
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H19N5O2
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: -1081.93877187 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9900 -0.6695 -0.5228 3.1083

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.3265 -144.2941 -119.0402 4.6373 -11.3890 11.2510

JOB |

Energies

Energy Value Units
SCF Done: -1081.93876489 Eh
Zero-point correction 0.337902 Eh
Thermal correction to Energy 0.361008 Eh
Thermal correction to Enthalpy 0.361953 Eh
Thermal correction to Gibbs Free Energy 0.282638 Eh
Sum of electronic and zero-point Energies -1081.600863 Eh
Sum of electronic and thermal Energies -1081.577757 Eh
Sum of electronic and thermal Enthalpies -1081.576812 Eh
Sum of electronic and thermal Free Energies -1081.656127 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6806 1.5725 0.0132 3.1079

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.9824 -116.5814 -149.6363 2.3557 0.2975 -0.0167

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