GENERAL INFO

Title: 000080008
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50932
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -1427.43005076 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8579 1.1548 -0.2542 1.4609

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.8554 -107.8319 -95.1156 -10.8989 0.5128 1.7046

JOB |

Energies

Energy Value Units
SCF Done: -1427.43005359 Eh
Zero-point correction 0.161627 Eh
Thermal correction to Energy 0.176757 Eh
Thermal correction to Enthalpy 0.177701 Eh
Thermal correction to Gibbs Free Energy 0.114841 Eh
Sum of electronic and zero-point Energies -1427.268426 Eh
Sum of electronic and thermal Energies -1427.253296 Eh
Sum of electronic and thermal Enthalpies -1427.252352 Eh
Sum of electronic and thermal Free Energies -1427.315212 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8386 -1.1797 0.1972 1.4608

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.6713 -107.5027 -95.0576 11.7562 -0.2748 0.7788

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