GENERAL INFO

Title: 000021689
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14162
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 7 Cl 6 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: -3630.49974213 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0321 0.2508 -1.0806 2.3152

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.4941 -144.6457 -158.2727 11.8918 4.2007 8.6955

JOB |

Energies

Energy Value Units
SCF Done: -3630.49969596 Eh
Zero-point correction 0.144888 Eh
Thermal correction to Energy 0.164501 Eh
Thermal correction to Enthalpy 0.165445 Eh
Thermal correction to Gibbs Free Energy 0.094080 Eh
Sum of electronic and zero-point Energies -3630.354808 Eh
Sum of electronic and thermal Energies -3630.335195 Eh
Sum of electronic and thermal Enthalpies -3630.334251 Eh
Sum of electronic and thermal Free Energies -3630.405616 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9787 0.4164 1.1277 2.3153

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.9472 -142.7088 -158.1512 -11.5784 3.1655 -8.5486

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