GENERAL INFO

Title: 000293103
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190862
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H18ClNO2S
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: -1796.60054051 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0442 -6.6572 3.2331 7.4741

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.6300 -175.4532 -145.0622 15.6364 -1.1641 3.3743

JOB |

Energies

Energy Value Units
SCF Done: -1796.60047881 Eh
Zero-point correction 0.317859 Eh
Thermal correction to Energy 0.340493 Eh
Thermal correction to Enthalpy 0.341437 Eh
Thermal correction to Gibbs Free Energy 0.263647 Eh
Sum of electronic and zero-point Energies -1796.282620 Eh
Sum of electronic and thermal Energies -1796.259986 Eh
Sum of electronic and thermal Enthalpies -1796.259041 Eh
Sum of electronic and thermal Free Energies -1796.336832 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2717 3.7249 4.8725 7.4742

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.1761 -150.8594 -143.5137 12.5613 7.0301 -3.4820

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