GENERAL INFO

Title: 000147923
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80568
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 22 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: -1138.49491655 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0014 -0.1296 0.0000 0.1296

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.7804 -127.9432 -127.8786 0.0164 36.5833 0.2281

JOB |

Energies

Energy Value Units
SCF Done: -1138.49488887 Eh
Zero-point correction 0.379100 Eh
Thermal correction to Energy 0.404369 Eh
Thermal correction to Enthalpy 0.405313 Eh
Thermal correction to Gibbs Free Energy 0.321246 Eh
Sum of electronic and zero-point Energies -1138.115788 Eh
Sum of electronic and thermal Energies -1138.090520 Eh
Sum of electronic and thermal Enthalpies -1138.089576 Eh
Sum of electronic and thermal Free Energies -1138.173642 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0020 0.1290 0.0010 0.1291

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.3397 -127.9603 -120.3182 -0.0246 -31.3003 0.0049

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