GENERAL INFO

Title: 000194234
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115560
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -1503.57248413 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5175 0.4652 -1.1061 3.7165

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.8624 -112.6066 -106.5777 -20.4031 -3.7840 2.0787

JOB |

Energies

Energy Value Units
SCF Done: -1503.57247152 Eh
Zero-point correction 0.176962 Eh
Thermal correction to Energy 0.191703 Eh
Thermal correction to Enthalpy 0.192647 Eh
Thermal correction to Gibbs Free Energy 0.132340 Eh
Sum of electronic and zero-point Energies -1503.395509 Eh
Sum of electronic and thermal Energies -1503.380768 Eh
Sum of electronic and thermal Enthalpies -1503.379824 Eh
Sum of electronic and thermal Free Energies -1503.440132 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5281 -0.5034 1.0543 3.7165

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.9064 -113.4175 -107.1131 20.9994 2.9497 1.9697

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