GENERAL INFO

Title: 000284122
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180196
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H11Cl2NOS
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: -1834.91125526 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3312 0.9296 -2.3062 2.5085

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.3299 -103.1373 -115.6529 4.5555 -3.9158 -10.5986

JOB |

Energies

Energy Value Units
SCF Done: -1834.91124498 Eh
Zero-point correction 0.190046 Eh
Thermal correction to Energy 0.206456 Eh
Thermal correction to Enthalpy 0.207400 Eh
Thermal correction to Gibbs Free Energy 0.143298 Eh
Sum of electronic and zero-point Energies -1834.721199 Eh
Sum of electronic and thermal Energies -1834.704789 Eh
Sum of electronic and thermal Enthalpies -1834.703845 Eh
Sum of electronic and thermal Free Energies -1834.767947 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6014 2.1851 -1.0746 2.5083

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.3926 -96.8584 -120.7967 6.2067 -2.6062 4.1341

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