GENERAL INFO

Title: 000179300
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110181
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 3 Cl 5 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: -3156.31901773 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1293 1.7708 0.0000 2.7694

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.4596 -142.4318 -146.8370 8.2485 0.0002 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -3156.31912244 Eh
Zero-point correction 0.110416 Eh
Thermal correction to Energy 0.126383 Eh
Thermal correction to Enthalpy 0.127327 Eh
Thermal correction to Gibbs Free Energy 0.065377 Eh
Sum of electronic and zero-point Energies -3156.208706 Eh
Sum of electronic and thermal Energies -3156.192739 Eh
Sum of electronic and thermal Enthalpies -3156.191795 Eh
Sum of electronic and thermal Free Energies -3156.253746 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8731 2.0398 0.0000 2.7693

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.4163 -139.3340 -146.8368 -9.3024 0.0002 0.0000

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