GENERAL INFO

Title: 000195512
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118580
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 12 O 2 S 3
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: -1693.88769726 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0433 1.6502 -0.6456 2.0563

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5238 -95.3359 -106.1896 -17.5624 6.5431 2.5881

JOB |

Energies

Energy Value Units
SCF Done: -1693.88770286 Eh
Zero-point correction 0.190258 Eh
Thermal correction to Energy 0.207407 Eh
Thermal correction to Enthalpy 0.208351 Eh
Thermal correction to Gibbs Free Energy 0.145000 Eh
Sum of electronic and zero-point Energies -1693.697445 Eh
Sum of electronic and thermal Energies -1693.680296 Eh
Sum of electronic and thermal Enthalpies -1693.679352 Eh
Sum of electronic and thermal Free Energies -1693.742702 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1841 1.6276 -0.4215 2.0564

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.3170 -98.6089 -105.5247 -18.4807 3.7049 4.4909

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