GENERAL INFO

Title: 000111650
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88396
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 10 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: -1352.15037637 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7169 1.4704 -0.8152 1.8277

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.6877 -67.4440 -69.4829 3.8501 2.1449 -0.5557

JOB |

Energies

Energy Value Units
SCF Done: -1352.15034695 Eh
Zero-point correction 0.132953 Eh
Thermal correction to Energy 0.144284 Eh
Thermal correction to Enthalpy 0.145229 Eh
Thermal correction to Gibbs Free Energy 0.094025 Eh
Sum of electronic and zero-point Energies -1352.017394 Eh
Sum of electronic and thermal Energies -1352.006063 Eh
Sum of electronic and thermal Enthalpies -1352.005118 Eh
Sum of electronic and thermal Free Energies -1352.056322 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7439 1.4767 0.7782 1.8275

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.9189 -66.4418 -68.9786 -3.6100 3.4812 0.4255

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