GENERAL INFO

Title: 000239926
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152874
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H9ClN2O2S
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: -1541.65045380 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0069 1.9277 0.1962 7.2699

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.6915 -116.8026 -120.3975 -3.9371 -2.2910 7.7988

JOB |

Energies

Energy Value Units
SCF Done: -1541.65046278 Eh
Zero-point correction 0.183326 Eh
Thermal correction to Energy 0.198779 Eh
Thermal correction to Enthalpy 0.199723 Eh
Thermal correction to Gibbs Free Energy 0.136905 Eh
Sum of electronic and zero-point Energies -1541.467137 Eh
Sum of electronic and thermal Energies -1541.451684 Eh
Sum of electronic and thermal Enthalpies -1541.450739 Eh
Sum of electronic and thermal Free Energies -1541.513558 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8780 -2.3461 0.1875 7.2696

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.3429 -114.8815 -121.5066 -3.9981 2.9789 -8.0582

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