GENERAL INFO

Title: 000156360
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95629
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: -1350.94084318 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1673 -0.4786 0.3793 3.2256

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.5887 -64.2119 -66.8087 5.1306 -3.1022 0.5127

JOB |

Energies

Energy Value Units
SCF Done: -1350.94084513 Eh
Zero-point correction 0.113322 Eh
Thermal correction to Energy 0.122511 Eh
Thermal correction to Enthalpy 0.123456 Eh
Thermal correction to Gibbs Free Energy 0.077379 Eh
Sum of electronic and zero-point Energies -1350.827523 Eh
Sum of electronic and thermal Energies -1350.818334 Eh
Sum of electronic and thermal Enthalpies -1350.817390 Eh
Sum of electronic and thermal Free Energies -1350.863466 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1085 0.6739 0.5352 3.2255

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.1276 -63.6165 -66.4958 4.8314 3.1421 -0.0692

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