GENERAL INFO

Title: 000023116
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16310
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 11 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: -1618.83695778 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2071 6.9976 1.4942 7.8412

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.9331 -126.5400 -116.8305 -17.1194 -7.3626 -2.3868

JOB |

Energies

Energy Value Units
SCF Done: -1618.83702202 Eh
Zero-point correction 0.215514 Eh
Thermal correction to Energy 0.232927 Eh
Thermal correction to Enthalpy 0.233871 Eh
Thermal correction to Gibbs Free Energy 0.166021 Eh
Sum of electronic and zero-point Energies -1618.621509 Eh
Sum of electronic and thermal Energies -1618.604095 Eh
Sum of electronic and thermal Enthalpies -1618.603151 Eh
Sum of electronic and thermal Free Energies -1618.671001 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2100 -7.1083 -0.8043 7.8408

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.6951 -124.7761 -117.9326 -21.3085 6.6093 2.6152

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