GENERAL INFO

Title: 000101302
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82809
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 12 Cl 1 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: -1412.42163954 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3136 -4.7359 -2.3004 5.4264

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.4663 -106.9386 -95.5481 11.1369 3.3855 -5.2651

JOB |

Energies

Energy Value Units
SCF Done: -1412.42163875 Eh
Zero-point correction 0.195041 Eh
Thermal correction to Energy 0.210643 Eh
Thermal correction to Enthalpy 0.211587 Eh
Thermal correction to Gibbs Free Energy 0.149657 Eh
Sum of electronic and zero-point Energies -1412.226598 Eh
Sum of electronic and thermal Energies -1412.210996 Eh
Sum of electronic and thermal Enthalpies -1412.210052 Eh
Sum of electronic and thermal Free Energies -1412.271982 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4940 -4.6465 -2.3713 5.4264

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.8416 -106.1824 -95.6894 12.1864 4.1454 -5.2897

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