GENERAL INFO

Title: 000216927
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125935
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H9ClN2O2S
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: -1503.50993591 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0306 1.0426 -0.0017 1.0430

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.8102 -108.2951 -109.2740 -17.3125 0.0175 0.0100

JOB |

Energies

Energy Value Units
SCF Done: -1503.50993640 Eh
Zero-point correction 0.175117 Eh
Thermal correction to Energy 0.189546 Eh
Thermal correction to Enthalpy 0.190490 Eh
Thermal correction to Gibbs Free Energy 0.130651 Eh
Sum of electronic and zero-point Energies -1503.334819 Eh
Sum of electronic and thermal Energies -1503.320390 Eh
Sum of electronic and thermal Enthalpies -1503.319446 Eh
Sum of electronic and thermal Free Energies -1503.379286 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0025 1.0431 0.0005 1.0431

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.9118 -107.1706 -109.2742 17.6429 -0.0013 0.0023

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