GENERAL INFO

Title: 000284415
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179960
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H13ClO2S
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: -1586.65244618 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6048 4.0158 0.1798 4.3283

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.3159 -123.9411 -126.1952 31.8971 1.9279 -0.5663

JOB |

Energies

Energy Value Units
SCF Done: -1586.65237471 Eh
Zero-point correction 0.236453 Eh
Thermal correction to Energy 0.254274 Eh
Thermal correction to Enthalpy 0.255218 Eh
Thermal correction to Gibbs Free Energy 0.186264 Eh
Sum of electronic and zero-point Energies -1586.415922 Eh
Sum of electronic and thermal Energies -1586.398101 Eh
Sum of electronic and thermal Enthalpies -1586.397157 Eh
Sum of electronic and thermal Free Energies -1586.466111 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1865 3.7362 -0.0157 4.3290

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.1469 -114.7277 -126.1202 -28.4279 0.6166 -0.1137

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