GENERAL INFO

Title: 000149214
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84246
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 18 Cl 2 N 6 O 4
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: -1939.89116997 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0008 -0.0004 0.0013 0.0016

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.2149 -154.9171 -153.9616 -22.8315 -20.1335 -13.5122

JOB |

Energies

Energy Value Units
SCF Done: -1939.89119962 Eh
Zero-point correction 0.304479 Eh
Thermal correction to Energy 0.329394 Eh
Thermal correction to Enthalpy 0.330338 Eh
Thermal correction to Gibbs Free Energy 0.240505 Eh
Sum of electronic and zero-point Energies -1939.586720 Eh
Sum of electronic and thermal Energies -1939.561806 Eh
Sum of electronic and thermal Enthalpies -1939.560862 Eh
Sum of electronic and thermal Free Energies -1939.650695 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0007 0.0001 0.0014 0.0016

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.4917 -163.3288 -143.2684 -30.0282 -10.7419 -7.2229

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