GENERAL INFO

Title: 000256158
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163328
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C3H5Cl2N3O
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: -1276.29091582 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8216 -3.0536 0.3056 3.1770

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.7167 -59.7571 -66.0946 2.2336 -0.0621 8.6085

JOB |

Energies

Energy Value Units
SCF Done: -1276.29089252 Eh
Zero-point correction 0.094801 Eh
Thermal correction to Energy 0.103716 Eh
Thermal correction to Enthalpy 0.104660 Eh
Thermal correction to Gibbs Free Energy 0.059492 Eh
Sum of electronic and zero-point Energies -1276.196091 Eh
Sum of electronic and thermal Energies -1276.187177 Eh
Sum of electronic and thermal Enthalpies -1276.186233 Eh
Sum of electronic and thermal Free Energies -1276.231401 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0984 -2.9678 -0.2810 3.1769

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.8556 -62.0081 -62.7631 1.6011 -0.0554 9.0029

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