GENERAL INFO

Title: 000061926
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44643
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: -1350.92190502 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6728 -1.4696 -0.1816 1.6264

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.4566 -64.7494 -68.9547 -3.7641 -3.3135 0.4902

JOB |

Energies

Energy Value Units
SCF Done: -1350.92187291 Eh
Zero-point correction 0.110167 Eh
Thermal correction to Energy 0.120969 Eh
Thermal correction to Enthalpy 0.121913 Eh
Thermal correction to Gibbs Free Energy 0.071134 Eh
Sum of electronic and zero-point Energies -1350.811706 Eh
Sum of electronic and thermal Energies -1350.800904 Eh
Sum of electronic and thermal Enthalpies -1350.799960 Eh
Sum of electronic and thermal Free Energies -1350.850738 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7356 1.3902 0.4146 1.6265

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.4508 -64.3446 -68.0278 2.3086 4.5905 1.6376

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