GENERAL INFO

Title: 000255998
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155988
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H16Cl2N6O4
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: -1938.65976704 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.0015 -0.0104 0.0105

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.6046 -163.5043 -133.8290 2.4904 6.5988 0.0856

JOB |

Energies

Energy Value Units
SCF Done: -1938.65973989 Eh
Zero-point correction 0.282930 Eh
Thermal correction to Energy 0.306025 Eh
Thermal correction to Enthalpy 0.306969 Eh
Thermal correction to Gibbs Free Energy 0.225703 Eh
Sum of electronic and zero-point Energies -1938.376810 Eh
Sum of electronic and thermal Energies -1938.353715 Eh
Sum of electronic and thermal Enthalpies -1938.352771 Eh
Sum of electronic and thermal Free Energies -1938.434037 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.0000 0.0105 0.0105

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.8110 -162.7126 -134.4157 -2.3303 5.8239 -4.4488

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