GENERAL INFO

Title: 000148899
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79901
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 16 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: -1900.63648455 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5164 -6.0200 -1.9060 6.4941

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.0545 -141.0274 -139.0275 4.4795 -11.7167 5.1918

JOB |

Energies

Energy Value Units
SCF Done: -1900.63646013 Eh
Zero-point correction 0.275721 Eh
Thermal correction to Energy 0.299367 Eh
Thermal correction to Enthalpy 0.300311 Eh
Thermal correction to Gibbs Free Energy 0.216888 Eh
Sum of electronic and zero-point Energies -1900.360739 Eh
Sum of electronic and thermal Energies -1900.337093 Eh
Sum of electronic and thermal Enthalpies -1900.336149 Eh
Sum of electronic and thermal Free Energies -1900.419572 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7330 -6.1036 1.3852 6.4943

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.3962 -136.3872 -138.5921 -6.1082 -10.4199 -5.8742

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