GENERAL INFO

Title: 000125984
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65716
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 22 N 8 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: -1247.88994118 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8936 -0.9874 0.8858 3.1832

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.8969 -152.7593 -154.5352 -28.4657 -4.8191 9.3871

JOB |

Energies

Energy Value Units
SCF Done: -1247.88996068 Eh
Zero-point correction 0.390058 Eh
Thermal correction to Energy 0.415938 Eh
Thermal correction to Enthalpy 0.416882 Eh
Thermal correction to Gibbs Free Energy 0.332302 Eh
Sum of electronic and zero-point Energies -1247.499903 Eh
Sum of electronic and thermal Energies -1247.474023 Eh
Sum of electronic and thermal Enthalpies -1247.473079 Eh
Sum of electronic and thermal Free Energies -1247.557658 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8923 0.6380 1.1668 3.1834

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.5421 -150.9039 -158.6158 -28.6971 -1.8217 -7.3332

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