GENERAL INFO

Title: 000065290
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38564
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 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: -1350.94547085 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3979 1.5678 1.2555 2.0475

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.3080 -71.4590 -66.8330 4.1766 0.9812 1.4757

JOB |

Energies

Energy Value Units
SCF Done: -1350.94540446 Eh
Zero-point correction 0.113798 Eh
Thermal correction to Energy 0.122304 Eh
Thermal correction to Enthalpy 0.123248 Eh
Thermal correction to Gibbs Free Energy 0.080400 Eh
Sum of electronic and zero-point Energies -1350.831606 Eh
Sum of electronic and thermal Energies -1350.823101 Eh
Sum of electronic and thermal Enthalpies -1350.822157 Eh
Sum of electronic and thermal Free Energies -1350.865004 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7029 1.4520 1.2612 2.0477

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.7333 -59.6118 -66.6687 6.8342 -0.7524 0.7272

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