GENERAL INFO

Title: 000097338
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63640
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 10 N 4
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: -795.507292855 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9778 3.6211 -0.3417 6.9973

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.2661 -99.1898 -107.7303 12.1275 -1.6678 -5.8529

JOB |

Energies

Energy Value Units
SCF Done: -795.507292943 Eh
Zero-point correction 0.216468 Eh
Thermal correction to Energy 0.229820 Eh
Thermal correction to Enthalpy 0.230765 Eh
Thermal correction to Gibbs Free Energy 0.175924 Eh
Sum of electronic and zero-point Energies -795.290825 Eh
Sum of electronic and thermal Energies -795.277472 Eh
Sum of electronic and thermal Enthalpies -795.276528 Eh
Sum of electronic and thermal Free Energies -795.331369 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8782 3.7586 -0.5287 6.9971

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.8834 -97.8097 -109.8524 -12.8347 1.2590 3.8994

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