GENERAL INFO

Title: 000265505
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166587
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H10Cl2N2O2S2
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: -2400.14289786 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8341 -3.3692 -0.3817 3.4919

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.1198 -164.4627 -140.8760 -31.6624 12.8649 -4.6529

JOB |

Energies

Energy Value Units
SCF Done: -2400.14291231 Eh
Zero-point correction 0.195820 Eh
Thermal correction to Energy 0.215433 Eh
Thermal correction to Enthalpy 0.216377 Eh
Thermal correction to Gibbs Free Energy 0.143388 Eh
Sum of electronic and zero-point Energies -2399.947092 Eh
Sum of electronic and thermal Energies -2399.927479 Eh
Sum of electronic and thermal Enthalpies -2399.926535 Eh
Sum of electronic and thermal Free Energies -2399.999524 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4820 -0.0191 -0.2623 3.4919

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.2907 -110.0752 -140.7639 19.1841 0.3505 14.1993

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