GENERAL INFO

Title: 000297256
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189098
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H14N6
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: -907.218146397 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7312 1.6546 -0.0028 1.8090

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.2357 -121.5340 -120.2031 8.3033 7.0608 0.6662

JOB |

Energies

Energy Value Units
SCF Done: -907.218128257 Eh
Zero-point correction 0.269060 Eh
Thermal correction to Energy 0.286581 Eh
Thermal correction to Enthalpy 0.287525 Eh
Thermal correction to Gibbs Free Energy 0.219278 Eh
Sum of electronic and zero-point Energies -906.949068 Eh
Sum of electronic and thermal Energies -906.931548 Eh
Sum of electronic and thermal Enthalpies -906.930603 Eh
Sum of electronic and thermal Free Energies -906.998850 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7597 1.6416 0.0178 1.8089

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.3429 -121.0977 -120.3624 8.6416 6.8166 0.6766

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