GENERAL INFO

Title: 000279041
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175678
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H17N5
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: -816.349539301 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1985 -0.1212 0.5983 0.6419

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.8714 -115.5103 -106.9446 -2.1249 0.1822 -1.4061

JOB |

Energies

Energy Value Units
SCF Done: -816.349498621 Eh
Zero-point correction 0.288330 Eh
Thermal correction to Energy 0.307324 Eh
Thermal correction to Enthalpy 0.308268 Eh
Thermal correction to Gibbs Free Energy 0.240028 Eh
Sum of electronic and zero-point Energies -816.061169 Eh
Sum of electronic and thermal Energies -816.042174 Eh
Sum of electronic and thermal Enthalpies -816.041230 Eh
Sum of electronic and thermal Free Energies -816.109471 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1829 -0.6150 -0.0087 0.6417

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.8047 -106.4633 -115.8582 -1.1833 -0.0982 0.0032

Report data Creative Commons License
This HTML file Creative Commons License