GENERAL INFO

Title: 000093236
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59416
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 8 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: -1312.88428216 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2612 3.4189 -0.0075 3.4289

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.3834 -59.6574 -59.7098 -0.8508 -0.5845 -2.4604

JOB |

Energies

Energy Value Units
SCF Done: -1312.88425240 Eh
Zero-point correction 0.104581 Eh
Thermal correction to Energy 0.114607 Eh
Thermal correction to Enthalpy 0.115551 Eh
Thermal correction to Gibbs Free Energy 0.067123 Eh
Sum of electronic and zero-point Energies -1312.779671 Eh
Sum of electronic and thermal Energies -1312.769646 Eh
Sum of electronic and thermal Enthalpies -1312.768701 Eh
Sum of electronic and thermal Free Energies -1312.817129 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1108 3.2063 -1.2109 3.4291

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.4250 -56.8929 -61.2511 1.3289 -0.7841 1.6107

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