GENERAL INFO

Title: 000076182
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47461
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 12 Cl 1 N 1 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: -1564.65641695 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0058 6.1458 -2.4625 6.9180

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.5115 -133.9339 -112.5645 -16.5254 3.8530 3.5880

JOB |

Energies

Energy Value Units
SCF Done: -1564.65639229 Eh
Zero-point correction 0.217509 Eh
Thermal correction to Energy 0.234569 Eh
Thermal correction to Enthalpy 0.235514 Eh
Thermal correction to Gibbs Free Energy 0.169995 Eh
Sum of electronic and zero-point Energies -1564.438883 Eh
Sum of electronic and thermal Energies -1564.421823 Eh
Sum of electronic and thermal Enthalpies -1564.420879 Eh
Sum of electronic and thermal Free Energies -1564.486398 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3660 6.3173 2.4661 6.9178

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.4315 -129.6895 -112.5939 19.1255 5.1985 -3.2620

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