GENERAL INFO

Title: 000269916
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174057
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H11Cl2N3O2
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: -1621.39778018 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3289 0.6267 0.0625 2.4126

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.4930 -120.2539 -112.7771 -8.2286 -0.3139 0.3611

JOB |

Energies

Energy Value Units
SCF Done: -1621.39773495 Eh
Zero-point correction 0.202568 Eh
Thermal correction to Energy 0.219954 Eh
Thermal correction to Enthalpy 0.220899 Eh
Thermal correction to Gibbs Free Energy 0.153868 Eh
Sum of electronic and zero-point Energies -1621.195167 Eh
Sum of electronic and thermal Energies -1621.177781 Eh
Sum of electronic and thermal Enthalpies -1621.176836 Eh
Sum of electronic and thermal Free Energies -1621.243867 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2592 -0.8431 0.0754 2.4125

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.2665 -118.7140 -112.7828 -7.7859 0.0734 -0.3902

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