GENERAL INFO

Title: 000248768
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150330
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H11ClN2O2S
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: -1618.84042479 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2453 2.5175 -3.7786 4.7081

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.9063 -115.2941 -136.3843 -3.5270 14.3582 2.8630

JOB |

Energies

Energy Value Units
SCF Done: -1618.84037902 Eh
Zero-point correction 0.215522 Eh
Thermal correction to Energy 0.231750 Eh
Thermal correction to Enthalpy 0.232694 Eh
Thermal correction to Gibbs Free Energy 0.169712 Eh
Sum of electronic and zero-point Energies -1618.624857 Eh
Sum of electronic and thermal Energies -1618.608629 Eh
Sum of electronic and thermal Enthalpies -1618.607685 Eh
Sum of electronic and thermal Free Energies -1618.670667 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2872 -0.5077 -3.3317 4.7078

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.4315 -120.6506 -119.7663 1.0476 4.0619 -4.6342

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