GENERAL INFO

Title: 000092360
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60048
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 6 Cl 2 N 2 O 1
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: -1260.20616210 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8039 0.8368 -0.4249 2.0334

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.9414 -67.4594 -62.2376 -0.0685 -0.4806 1.0969

JOB |

Energies

Energy Value Units
SCF Done: -1260.20619309 Eh
Zero-point correction 0.104604 Eh
Thermal correction to Energy 0.113671 Eh
Thermal correction to Enthalpy 0.114615 Eh
Thermal correction to Gibbs Free Energy 0.068639 Eh
Sum of electronic and zero-point Energies -1260.101589 Eh
Sum of electronic and thermal Energies -1260.092522 Eh
Sum of electronic and thermal Enthalpies -1260.091578 Eh
Sum of electronic and thermal Free Energies -1260.137554 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8213 -0.8135 0.3945 2.0333

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.7815 -67.4128 -62.1775 0.2495 0.7687 0.8650

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