GENERAL INFO

Title: 000269595
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163578
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H20Cl2N6O4
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: -1941.13696507 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9738 4.9060 -3.0908 7.0294

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.7571 -164.2616 -145.0173 6.2090 4.0844 11.4305

JOB |

Energies

Energy Value Units
SCF Done: -1941.13694522 Eh
Zero-point correction 0.331348 Eh
Thermal correction to Energy 0.355087 Eh
Thermal correction to Enthalpy 0.356032 Eh
Thermal correction to Gibbs Free Energy 0.273805 Eh
Sum of electronic and zero-point Energies -1940.805597 Eh
Sum of electronic and thermal Energies -1940.781858 Eh
Sum of electronic and thermal Enthalpies -1940.780914 Eh
Sum of electronic and thermal Free Energies -1940.863140 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7317 0.4411 -1.9758 7.0295

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.2436 -151.5045 -144.0738 7.3888 -1.2395 10.3155

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