GENERAL INFO

Title: 000272698
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171067
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H15N7
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: -1038.63456703 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8788 3.2314 1.8426 3.8222

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.5667 -87.2686 -132.1966 9.1430 -8.2553 15.7840

JOB |

Energies

Energy Value Units
SCF Done: -1038.63447742 Eh
Zero-point correction 0.295069 Eh
Thermal correction to Energy 0.315302 Eh
Thermal correction to Enthalpy 0.316246 Eh
Thermal correction to Gibbs Free Energy 0.243601 Eh
Sum of electronic and zero-point Energies -1038.339408 Eh
Sum of electronic and thermal Energies -1038.319176 Eh
Sum of electronic and thermal Enthalpies -1038.318232 Eh
Sum of electronic and thermal Free Energies -1038.390876 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2756 3.8088 0.1530 3.8218

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.6184 -86.7017 -141.3049 11.0618 -3.0789 -2.3055

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