GENERAL INFO

Title: 000078495
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53051
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: -1312.86605680 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4800 -1.6326 1.0119 1.9798

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.0491 -62.5776 -57.2861 -8.1323 0.7646 -1.6398

JOB |

Energies

Energy Value Units
SCF Done: -1312.86611437 Eh
Zero-point correction 0.099031 Eh
Thermal correction to Energy 0.108209 Eh
Thermal correction to Enthalpy 0.109153 Eh
Thermal correction to Gibbs Free Energy 0.064047 Eh
Sum of electronic and zero-point Energies -1312.767084 Eh
Sum of electronic and thermal Energies -1312.757906 Eh
Sum of electronic and thermal Enthalpies -1312.756961 Eh
Sum of electronic and thermal Free Energies -1312.802067 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7027 -1.6459 0.8474 1.9801

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.8476 -60.5319 -57.3485 -7.7193 -0.5759 -2.6830

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