GENERAL INFO

Title: 000292896
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191025
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H13ClN2O2S
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: -1734.31146079 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9670 1.1147 3.0488 3.3872

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.3706 -140.5053 -140.0488 -12.1950 2.0945 1.4225

JOB |

Energies

Energy Value Units
SCF Done: -1734.31147722 Eh
Zero-point correction 0.255746 Eh
Thermal correction to Energy 0.275461 Eh
Thermal correction to Enthalpy 0.276405 Eh
Thermal correction to Gibbs Free Energy 0.204549 Eh
Sum of electronic and zero-point Energies -1734.055731 Eh
Sum of electronic and thermal Energies -1734.036016 Eh
Sum of electronic and thermal Enthalpies -1734.035072 Eh
Sum of electronic and thermal Free Energies -1734.106929 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8168 -0.7062 -3.2101 3.3869

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.1533 -142.2607 -138.0565 11.0364 0.3051 2.0900

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