GENERAL INFO

Title: 000049837
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32113
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 1 Cl 2 N 1 O 2 S 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: -1675.69080879 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7990 -1.7895 -0.3447 2.5608

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.5819 -79.3602 -76.7316 -4.0744 -0.6683 -0.0688

JOB |

Energies

Energy Value Units
SCF Done: -1675.69084125 Eh
Zero-point correction 0.047614 Eh
Thermal correction to Energy 0.057172 Eh
Thermal correction to Enthalpy 0.058116 Eh
Thermal correction to Gibbs Free Energy 0.011092 Eh
Sum of electronic and zero-point Energies -1675.643228 Eh
Sum of electronic and thermal Energies -1675.633669 Eh
Sum of electronic and thermal Enthalpies -1675.632725 Eh
Sum of electronic and thermal Free Energies -1675.679749 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4573 2.1055 0.0043 2.5607

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.1055 -78.1355 -76.7750 4.7703 0.0187 0.0122

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