GENERAL INFO

Title: 000208244
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122198
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 10 Cl 1 N 1 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: -1337.21708936 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0609 -1.0117 -0.4987 1.1295

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.6191 -104.8096 -95.2534 -8.6757 -1.6765 0.5298

JOB |

Energies

Energy Value Units
SCF Done: -1337.21707467 Eh
Zero-point correction 0.180504 Eh
Thermal correction to Energy 0.193170 Eh
Thermal correction to Enthalpy 0.194115 Eh
Thermal correction to Gibbs Free Energy 0.138681 Eh
Sum of electronic and zero-point Energies -1337.036570 Eh
Sum of electronic and thermal Energies -1337.023904 Eh
Sum of electronic and thermal Enthalpies -1337.022960 Eh
Sum of electronic and thermal Free Energies -1337.078394 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3091 1.0841 -0.0750 1.1298

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.4960 -96.2441 -97.3733 -10.6269 -2.1293 -4.3135

Report data Creative Commons License
This HTML file Creative Commons License