GENERAL INFO

Title: 000178729
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104402
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 8 O 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: -1180.24687995 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2333 2.5660 -4.0184 4.9247

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.8628 -82.5977 -86.5931 4.7984 -4.9523 8.5107

JOB |

Energies

Energy Value Units
SCF Done: -1180.24688098 Eh
Zero-point correction 0.137431 Eh
Thermal correction to Energy 0.148059 Eh
Thermal correction to Enthalpy 0.149003 Eh
Thermal correction to Gibbs Free Energy 0.100891 Eh
Sum of electronic and zero-point Energies -1180.109450 Eh
Sum of electronic and thermal Energies -1180.098822 Eh
Sum of electronic and thermal Enthalpies -1180.097878 Eh
Sum of electronic and thermal Free Energies -1180.145990 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5709 -2.2478 4.0903 4.9245

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.8157 -81.2983 -86.0385 -4.5727 5.2813 7.5140

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