GENERAL INFO

Title: 000261183
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169394
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H16Cl2N2OS
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: -2120.79280397 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5981 2.3793 3.6879 4.6707

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.0629 -136.4905 -171.6240 7.0816 8.2788 -10.8700

JOB |

Energies

Energy Value Units
SCF Done: -2120.79276299 Eh
Zero-point correction 0.285210 Eh
Thermal correction to Energy 0.306982 Eh
Thermal correction to Enthalpy 0.307926 Eh
Thermal correction to Gibbs Free Energy 0.229848 Eh
Sum of electronic and zero-point Energies -2120.507553 Eh
Sum of electronic and thermal Energies -2120.485781 Eh
Sum of electronic and thermal Enthalpies -2120.484837 Eh
Sum of electronic and thermal Free Energies -2120.562915 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7005 4.0236 2.2658 4.6705

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.0304 -155.0264 -155.2802 2.7813 3.2778 -23.3055

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