GENERAL INFO

Title: 000233751
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138514
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H11ClOS2
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: -1718.20108823 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1952 -1.9322 2.1215 2.8761

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.0363 -99.0699 -105.3192 12.0663 -14.3612 5.4064

JOB |

Energies

Energy Value Units
SCF Done: -1718.20107168 Eh
Zero-point correction 0.184057 Eh
Thermal correction to Energy 0.199399 Eh
Thermal correction to Enthalpy 0.200343 Eh
Thermal correction to Gibbs Free Energy 0.137421 Eh
Sum of electronic and zero-point Energies -1718.017015 Eh
Sum of electronic and thermal Energies -1718.001673 Eh
Sum of electronic and thermal Enthalpies -1718.000729 Eh
Sum of electronic and thermal Free Energies -1718.063650 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0555 2.8683 0.2044 2.8761

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.8113 -105.4520 -96.5721 18.4941 0.1958 -0.5600

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