GENERAL INFO

Title: 000205923
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124455
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H11ClN2O2S
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: -1428.46381947 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9219 2.6192 -5.5979 8.5595

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.1613 -94.0663 -103.0000 -8.0994 -11.5347 0.2844

JOB |

Energies

Energy Value Units
SCF Done: -1428.46382092 Eh
Zero-point correction 0.183178 Eh
Thermal correction to Energy 0.198792 Eh
Thermal correction to Enthalpy 0.199736 Eh
Thermal correction to Gibbs Free Energy 0.139942 Eh
Sum of electronic and zero-point Energies -1428.280643 Eh
Sum of electronic and thermal Energies -1428.265029 Eh
Sum of electronic and thermal Enthalpies -1428.264085 Eh
Sum of electronic and thermal Free Energies -1428.323879 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7085 2.8706 5.6952 8.5594

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.0769 -91.8401 -103.1397 9.3544 -11.5708 0.0650

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