GENERAL INFO

Title: 000219841
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128584
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H15N5
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: -815.175024303 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7194 1.2695 -0.0184 3.9302

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.2859 -104.0000 -116.1844 9.4502 -0.1403 -0.1794

JOB |

Energies

Energy Value Units
SCF Done: -815.175022252 Eh
Zero-point correction 0.270498 Eh
Thermal correction to Energy 0.287408 Eh
Thermal correction to Enthalpy 0.288353 Eh
Thermal correction to Gibbs Free Energy 0.224241 Eh
Sum of electronic and zero-point Energies -814.904524 Eh
Sum of electronic and thermal Energies -814.887614 Eh
Sum of electronic and thermal Enthalpies -814.886670 Eh
Sum of electronic and thermal Free Energies -814.950781 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7187 -1.2716 -0.0099 3.9301

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.3995 -103.9369 -116.1847 -9.3486 -0.1040 0.1710

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