GENERAL INFO

Title: 000055015
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34478
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 9 Cl 1 S 2
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: -1603.81417814 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0536 1.8223 -0.3123 2.1280

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.9054 -90.6111 -100.7417 1.3903 0.5628 -0.4038

JOB |

Energies

Energy Value Units
SCF Done: -1603.81423692 Eh
Zero-point correction 0.154592 Eh
Thermal correction to Energy 0.166155 Eh
Thermal correction to Enthalpy 0.167100 Eh
Thermal correction to Gibbs Free Energy 0.114886 Eh
Sum of electronic and zero-point Energies -1603.659645 Eh
Sum of electronic and thermal Energies -1603.648082 Eh
Sum of electronic and thermal Enthalpies -1603.647137 Eh
Sum of electronic and thermal Free Energies -1603.699351 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2730 -1.6519 0.4221 2.1278

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.2225 -89.3699 -100.6433 -4.0509 -0.7069 -0.9760

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