GENERAL INFO

Title: 000030900
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20536
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 9 Cl 2 N 1 O 1 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: -1795.65932273 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0115 0.2357 -0.2739 3.0331

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.8718 -98.9205 -103.8220 -6.1379 8.9582 -2.5017

JOB |

Energies

Energy Value Units
SCF Done: -1795.65927966 Eh
Zero-point correction 0.163072 Eh
Thermal correction to Energy 0.177672 Eh
Thermal correction to Enthalpy 0.178616 Eh
Thermal correction to Gibbs Free Energy 0.117235 Eh
Sum of electronic and zero-point Energies -1795.496207 Eh
Sum of electronic and thermal Energies -1795.481608 Eh
Sum of electronic and thermal Enthalpies -1795.480664 Eh
Sum of electronic and thermal Free Energies -1795.542044 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9993 0.4492 -0.0475 3.0331

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.5794 -98.4512 -103.5565 -10.7587 1.3616 2.5344

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