GENERAL INFO

Title: 000172414
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107882
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 10 N 6
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: -943.009278750 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9060 0.0000 0.0004 4.9060

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.8762 -122.3066 -131.3603 0.0000 -0.0030 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -943.009278761 Eh
Zero-point correction 0.234100 Eh
Thermal correction to Energy 0.249106 Eh
Thermal correction to Enthalpy 0.250051 Eh
Thermal correction to Gibbs Free Energy 0.192031 Eh
Sum of electronic and zero-point Energies -942.775179 Eh
Sum of electronic and thermal Energies -942.760172 Eh
Sum of electronic and thermal Enthalpies -942.759228 Eh
Sum of electronic and thermal Free Energies -942.817248 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9060 0.0000 0.0004 4.9060

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.2234 -122.3066 -131.3603 0.0001 -0.0028 -0.0001

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