GENERAL INFO

Title: 000295227
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185634
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H12ClNO2S
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: -1564.65610492 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2879 7.4449 -3.2206 8.1168

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.7159 -126.3890 -116.1809 -9.9269 0.0394 3.4982

JOB |

Energies

Energy Value Units
SCF Done: -1564.65606513 Eh
Zero-point correction 0.217724 Eh
Thermal correction to Energy 0.235516 Eh
Thermal correction to Enthalpy 0.236460 Eh
Thermal correction to Gibbs Free Energy 0.169203 Eh
Sum of electronic and zero-point Energies -1564.438341 Eh
Sum of electronic and thermal Energies -1564.420549 Eh
Sum of electronic and thermal Enthalpies -1564.419605 Eh
Sum of electronic and thermal Free Energies -1564.486862 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0820 7.4921 3.1223 8.1171

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.8095 -124.1389 -115.3377 10.9781 0.4844 -2.6995

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