GENERAL INFO

Title: 000230261
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140951
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: -2157.73227894 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4707 1.6542 1.7280 4.2152

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.3301 -117.2485 -117.1307 8.8293 9.9194 1.1566

JOB |

Energies

Energy Value Units
SCF Done: -2157.73224891 Eh
Zero-point correction 0.187214 Eh
Thermal correction to Energy 0.204061 Eh
Thermal correction to Enthalpy 0.205005 Eh
Thermal correction to Gibbs Free Energy 0.139119 Eh
Sum of electronic and zero-point Energies -2157.545035 Eh
Sum of electronic and thermal Energies -2157.528188 Eh
Sum of electronic and thermal Enthalpies -2157.527244 Eh
Sum of electronic and thermal Free Energies -2157.593130 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5683 0.2551 2.2291 4.2151

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.2948 -118.6105 -116.1905 0.1392 13.7664 -1.0039

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