GENERAL INFO

Title: 000260606
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159377
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H17Cl2N5O
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: -1735.30298674 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0876 -3.9309 -1.5960 4.2434

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.2810 -141.2517 -131.6669 -16.9116 -5.0284 1.9053

JOB |

Energies

Energy Value Units
SCF Done: -1735.30299044 Eh
Zero-point correction 0.288952 Eh
Thermal correction to Energy 0.310681 Eh
Thermal correction to Enthalpy 0.311626 Eh
Thermal correction to Gibbs Free Energy 0.233496 Eh
Sum of electronic and zero-point Energies -1735.014039 Eh
Sum of electronic and thermal Energies -1734.992309 Eh
Sum of electronic and thermal Enthalpies -1734.991365 Eh
Sum of electronic and thermal Free Energies -1735.069495 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1666 -3.9578 -1.5210 4.2433

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.4706 -141.4646 -131.8554 -19.1023 -5.6169 1.8416

Report data Creative Commons License
This HTML file Creative Commons License