GENERAL INFO

Title: 000250367
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157329
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H13Cl2N3O2
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: -1546.53293501 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0716 -0.8440 7.0195 7.3673

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.6187 -107.3786 -91.8888 10.4413 -8.1876 -0.5132

JOB |

Energies

Energy Value Units
SCF Done: -1546.53288221 Eh
Zero-point correction 0.216029 Eh
Thermal correction to Energy 0.233200 Eh
Thermal correction to Enthalpy 0.234144 Eh
Thermal correction to Gibbs Free Energy 0.167626 Eh
Sum of electronic and zero-point Energies -1546.316854 Eh
Sum of electronic and thermal Energies -1546.299683 Eh
Sum of electronic and thermal Enthalpies -1546.298738 Eh
Sum of electronic and thermal Free Energies -1546.365256 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7119 -4.8371 4.8498 7.3670

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.9506 -99.8623 -99.0252 17.7844 -1.1813 -10.6150

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