GENERAL INFO

Title: 000072468
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45862
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 20 N 6 O 2
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: -1137.30586911 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1984 -2.8368 -5.0245 6.1747

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.6757 -137.8890 -145.2147 -0.0377 14.6928 -3.7267

JOB |

Energies

Energy Value Units
SCF Done: -1137.30585100 Eh
Zero-point correction 0.356958 Eh
Thermal correction to Energy 0.380762 Eh
Thermal correction to Enthalpy 0.381707 Eh
Thermal correction to Gibbs Free Energy 0.302153 Eh
Sum of electronic and zero-point Energies -1136.948893 Eh
Sum of electronic and thermal Energies -1136.925089 Eh
Sum of electronic and thermal Enthalpies -1136.924144 Eh
Sum of electronic and thermal Free Energies -1137.003698 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3015 2.4617 5.1735 6.1743

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.1433 -137.4043 -146.5049 0.6661 -15.4608 -3.2540

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