GENERAL INFO

Title: 000198691
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119237
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 9 Cl 1 N 2 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: -1465.30067209 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2947 9.4910 -0.1264 9.4964

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.4375 -111.0115 -110.8203 0.2130 -3.5776 1.7226

JOB |

Energies

Energy Value Units
SCF Done: -1465.30069308 Eh
Zero-point correction 0.168333 Eh
Thermal correction to Energy 0.182689 Eh
Thermal correction to Enthalpy 0.183633 Eh
Thermal correction to Gibbs Free Energy 0.126983 Eh
Sum of electronic and zero-point Energies -1465.132360 Eh
Sum of electronic and thermal Energies -1465.118004 Eh
Sum of electronic and thermal Enthalpies -1465.117060 Eh
Sum of electronic and thermal Free Energies -1465.173710 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7316 9.3344 0.2263 9.4964

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.7673 -105.6664 -110.1618 6.0450 -4.9786 1.0144

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