GENERAL INFO

Title: 000290723
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182418
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H13Cl2N3O4
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: -1734.85095981 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1146 3.1092 0.2869 3.3153

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.3201 -130.3153 -120.8547 -18.8344 0.5642 -11.3143

JOB |

Energies

Energy Value Units
SCF Done: -1734.85100988 Eh
Zero-point correction 0.227906 Eh
Thermal correction to Energy 0.247775 Eh
Thermal correction to Enthalpy 0.248719 Eh
Thermal correction to Gibbs Free Energy 0.173933 Eh
Sum of electronic and zero-point Energies -1734.623104 Eh
Sum of electronic and thermal Energies -1734.603235 Eh
Sum of electronic and thermal Enthalpies -1734.602291 Eh
Sum of electronic and thermal Free Energies -1734.677077 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4968 -2.9576 -0.0667 3.3155

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.8599 -135.1508 -119.9406 15.4271 -3.2250 -12.5224

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