GENERAL INFO

Title: 000062125
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44518
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 11 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: -1796.80988613 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2697 -3.4275 0.0028 4.7370

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.9975 -110.7004 -103.0707 4.6888 -0.0049 0.0058

JOB |

Energies

Energy Value Units
SCF Done: -1796.80986902 Eh
Zero-point correction 0.186420 Eh
Thermal correction to Energy 0.199576 Eh
Thermal correction to Enthalpy 0.200520 Eh
Thermal correction to Gibbs Free Energy 0.145621 Eh
Sum of electronic and zero-point Energies -1796.623449 Eh
Sum of electronic and thermal Energies -1796.610293 Eh
Sum of electronic and thermal Enthalpies -1796.609349 Eh
Sum of electronic and thermal Free Energies -1796.664248 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1642 -3.5251 0.0012 4.7369

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.3773 -111.9349 -103.0708 -2.9228 0.0025 0.0039

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