GENERAL INFO

Title: 000167485
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103400
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 3 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: -1790.89104429 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2729 -4.2644 0.0008 6.7815

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.8872 -96.1108 -102.5644 3.7401 0.0001 -0.0007

JOB |

Energies

Energy Value Units
SCF Done: -1790.89100002 Eh
Zero-point correction 0.085392 Eh
Thermal correction to Energy 0.097500 Eh
Thermal correction to Enthalpy 0.098444 Eh
Thermal correction to Gibbs Free Energy 0.045859 Eh
Sum of electronic and zero-point Energies -1790.805608 Eh
Sum of electronic and thermal Energies -1790.793500 Eh
Sum of electronic and thermal Enthalpies -1790.792556 Eh
Sum of electronic and thermal Free Energies -1790.845141 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5213 -5.0544 -0.0008 6.7816

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.6935 -97.8013 -102.5635 -5.0180 0.0011 0.0020

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