GENERAL INFO

Title: 000224199
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131133
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: -1541.42872067 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5673 -4.2196 -1.8593 4.8702

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.7518 -123.7816 -105.9655 10.5777 5.3314 -6.0501

JOB |

Energies

Energy Value Units
SCF Done: -1541.42869455 Eh
Zero-point correction 0.179150 Eh
Thermal correction to Energy 0.194912 Eh
Thermal correction to Enthalpy 0.195856 Eh
Thermal correction to Gibbs Free Energy 0.133729 Eh
Sum of electronic and zero-point Energies -1541.249545 Eh
Sum of electronic and thermal Energies -1541.233782 Eh
Sum of electronic and thermal Enthalpies -1541.232838 Eh
Sum of electronic and thermal Free Energies -1541.294966 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9708 -3.5505 -2.6886 4.8702

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.8717 -117.8559 -114.3135 8.8159 7.2507 -11.4811

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