GENERAL INFO

Title: 000287113
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185092
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H13N9
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: -1108.81326660 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4809 3.2436 2.7194 6.1640

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.9982 -137.5766 -142.5637 -23.5286 -18.7122 10.4647

JOB |

Energies

Energy Value Units
SCF Done: -1108.81321485 Eh
Zero-point correction 0.279666 Eh
Thermal correction to Energy 0.300880 Eh
Thermal correction to Enthalpy 0.301824 Eh
Thermal correction to Gibbs Free Energy 0.226860 Eh
Sum of electronic and zero-point Energies -1108.533549 Eh
Sum of electronic and thermal Energies -1108.512335 Eh
Sum of electronic and thermal Enthalpies -1108.511390 Eh
Sum of electronic and thermal Free Energies -1108.586355 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6557 4.0397 -0.0918 6.1647

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.2061 -126.3902 -150.8464 30.6261 -0.5327 0.5012

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