GENERAL INFO

Title: 000055014
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34480
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: -1603.81558802 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1700 1.5605 0.1516 2.6771

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.4317 -88.6390 -100.7390 10.2300 -0.9967 -0.2602

JOB |

Energies

Energy Value Units
SCF Done: -1603.81553122 Eh
Zero-point correction 0.154382 Eh
Thermal correction to Energy 0.165995 Eh
Thermal correction to Enthalpy 0.166939 Eh
Thermal correction to Gibbs Free Energy 0.114076 Eh
Sum of electronic and zero-point Energies -1603.661149 Eh
Sum of electronic and thermal Energies -1603.649536 Eh
Sum of electronic and thermal Enthalpies -1603.648592 Eh
Sum of electronic and thermal Free Energies -1603.701455 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3338 1.2980 -0.1843 2.6768

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.4244 -85.4510 -100.7114 -10.7583 -1.2112 0.4799

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