GENERAL INFO

Title: 000035714
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24223
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 Cl 11 N 3 S 1
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: -6040.29144549 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6427 0.9687 -0.0675 1.9083

Quadrupole moment

XX YY ZZ XY XZ YZ
-236.4079 -234.2007 -227.7613 1.4791 0.1358 0.1526

JOB |

Energies

Energy Value Units
SCF Done: -6040.29140963 Eh
Zero-point correction 0.090919 Eh
Thermal correction to Energy 0.118548 Eh
Thermal correction to Enthalpy 0.119492 Eh
Thermal correction to Gibbs Free Energy 0.023882 Eh
Sum of electronic and zero-point Energies -6040.200491 Eh
Sum of electronic and thermal Energies -6040.172862 Eh
Sum of electronic and thermal Enthalpies -6040.171918 Eh
Sum of electronic and thermal Free Energies -6040.267528 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6237 -0.9669 0.2681 1.9087

Quadrupole moment

XX YY ZZ XY XZ YZ
-236.3272 -233.5755 -228.0956 1.6598 -0.2120 1.4011

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