GENERAL INFO

Title: 000223737
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131582
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: -815.165724755 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3037 -0.0105 -1.8226 2.2409

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.3966 -105.6955 -114.2827 -0.0306 -3.2927 -0.0304

JOB |

Energies

Energy Value Units
SCF Done: -815.165725996 Eh
Zero-point correction 0.269475 Eh
Thermal correction to Energy 0.285836 Eh
Thermal correction to Enthalpy 0.286780 Eh
Thermal correction to Gibbs Free Energy 0.225445 Eh
Sum of electronic and zero-point Energies -814.896251 Eh
Sum of electronic and thermal Energies -814.879890 Eh
Sum of electronic and thermal Enthalpies -814.878946 Eh
Sum of electronic and thermal Free Energies -814.940281 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2712 0.0161 -1.8455 2.2410

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.4805 -105.6961 -114.2927 -0.0413 3.4837 0.0592

Report data Creative Commons License
This HTML file Creative Commons License