GENERAL INFO

Title: 000137194
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71190
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 6 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: -1349.74464017 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9949 -0.0004 -1.3253 6.1396

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.5962 -64.7364 -64.2877 -0.0001 0.0176 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -1349.74459074 Eh
Zero-point correction 0.091992 Eh
Thermal correction to Energy 0.099784 Eh
Thermal correction to Enthalpy 0.100728 Eh
Thermal correction to Gibbs Free Energy 0.058224 Eh
Sum of electronic and zero-point Energies -1349.652599 Eh
Sum of electronic and thermal Energies -1349.644807 Eh
Sum of electronic and thermal Enthalpies -1349.643862 Eh
Sum of electronic and thermal Free Energies -1349.686367 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1368 0.0000 -0.1839 6.1395

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.6878 -64.7365 -64.3925 0.0000 -0.1990 -0.0001

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