GENERAL INFO

Title: 000230262
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140950
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H11Cl2NS2
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: -2157.72649905 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8480 1.0915 2.5819 4.7607

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.2760 -113.5858 -119.1119 16.3359 8.0691 -2.8251

JOB |

Energies

Energy Value Units
SCF Done: -2157.72648137 Eh
Zero-point correction 0.186805 Eh
Thermal correction to Energy 0.203085 Eh
Thermal correction to Enthalpy 0.204030 Eh
Thermal correction to Gibbs Free Energy 0.139262 Eh
Sum of electronic and zero-point Energies -2157.539677 Eh
Sum of electronic and thermal Energies -2157.523396 Eh
Sum of electronic and thermal Enthalpies -2157.522452 Eh
Sum of electronic and thermal Free Energies -2157.587220 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7567 0.1906 2.9188 4.7611

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.3968 -113.2950 -117.7133 12.3100 14.4656 -1.4812

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