GENERAL INFO

Title: 000155894
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95778
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 8 S 4
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: -1710.88291345 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2487 3.3093 -0.6683 3.3853

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.0338 -74.6155 -75.3822 -0.0758 4.8306 -0.1578

JOB |

Energies

Energy Value Units
SCF Done: -1710.88291165 Eh
Zero-point correction 0.106799 Eh
Thermal correction to Energy 0.118512 Eh
Thermal correction to Enthalpy 0.119456 Eh
Thermal correction to Gibbs Free Energy 0.066504 Eh
Sum of electronic and zero-point Energies -1710.776112 Eh
Sum of electronic and thermal Energies -1710.764400 Eh
Sum of electronic and thermal Enthalpies -1710.763456 Eh
Sum of electronic and thermal Free Energies -1710.816408 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2689 3.2566 0.8853 3.3854

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.0175 -72.4893 -74.3751 -0.9931 5.3818 0.5448

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