GENERAL INFO

Title: 000227522
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143124
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H16ClN5
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: -1199.63422780 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4821 -3.4721 -0.0659 4.9178

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.3614 -126.2650 -113.6213 -2.2347 2.3731 1.3221

JOB |

Energies

Energy Value Units
SCF Done: -1199.63424458 Eh
Zero-point correction 0.274902 Eh
Thermal correction to Energy 0.291112 Eh
Thermal correction to Enthalpy 0.292056 Eh
Thermal correction to Gibbs Free Energy 0.230413 Eh
Sum of electronic and zero-point Energies -1199.359342 Eh
Sum of electronic and thermal Energies -1199.343133 Eh
Sum of electronic and thermal Enthalpies -1199.342189 Eh
Sum of electronic and thermal Free Energies -1199.403831 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7152 -3.2137 -0.2361 4.9179

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.6382 -124.5323 -113.5051 -3.3951 2.4064 0.6386

Report data Creative Commons License
This HTML file Creative Commons License