GENERAL INFO

Title: 000283470
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178503
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H20ClN5O
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: -1353.29292165 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5439 -1.4202 0.0066 3.8178

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.0856 -132.4229 -131.7300 25.1240 -0.2016 -0.1107

JOB |

Energies

Energy Value Units
SCF Done: -1353.29295077 Eh
Zero-point correction 0.330560 Eh
Thermal correction to Energy 0.352495 Eh
Thermal correction to Enthalpy 0.353439 Eh
Thermal correction to Gibbs Free Energy 0.276426 Eh
Sum of electronic and zero-point Energies -1352.962390 Eh
Sum of electronic and thermal Energies -1352.940456 Eh
Sum of electronic and thermal Enthalpies -1352.939511 Eh
Sum of electronic and thermal Free Energies -1353.016525 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5766 1.3356 -0.0040 3.8179

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.9089 -131.0117 -131.7323 -24.5519 0.0199 -0.0444

Report data Creative Commons License
This HTML file Creative Commons License