GENERAL INFO

Title: 000286219
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178659
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H11ClO2S
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: -1509.38020313 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4923 -5.7271 0.0022 6.2459

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.7239 -132.8059 -104.7191 8.4963 -0.0031 -0.0174

JOB |

Energies

Energy Value Units
SCF Done: -1509.38028992 Eh
Zero-point correction 0.202290 Eh
Thermal correction to Energy 0.218757 Eh
Thermal correction to Enthalpy 0.219702 Eh
Thermal correction to Gibbs Free Energy 0.154780 Eh
Sum of electronic and zero-point Energies -1509.178000 Eh
Sum of electronic and thermal Energies -1509.161533 Eh
Sum of electronic and thermal Enthalpies -1509.160588 Eh
Sum of electronic and thermal Free Energies -1509.225510 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0169 -5.9107 -0.0006 6.2453

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.0448 -131.2255 -104.7178 -12.7564 -0.0017 0.0034

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