GENERAL INFO

Title: 000220400
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133472
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H15N5
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: -853.223530067 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4554 2.6986 -1.8456 5.5262

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.5746 -108.6631 -110.6797 0.7244 -3.5823 -11.2399

JOB |

Energies

Energy Value Units
SCF Done: -853.223488688 Eh
Zero-point correction 0.277519 Eh
Thermal correction to Energy 0.294595 Eh
Thermal correction to Enthalpy 0.295539 Eh
Thermal correction to Gibbs Free Energy 0.230112 Eh
Sum of electronic and zero-point Energies -852.945969 Eh
Sum of electronic and thermal Energies -852.928894 Eh
Sum of electronic and thermal Enthalpies -852.927950 Eh
Sum of electronic and thermal Free Energies -852.993377 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1174 2.0741 0.2169 5.5260

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.2851 -100.8632 -117.5738 0.7986 -2.1113 8.1708

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