GENERAL INFO

Title: 000099550
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63404
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 12 O 1 S 2
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: -1068.53972376 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4699 -2.8402 0.0420 2.8792

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.5466 -64.9802 -68.6637 5.9961 -5.9641 2.6018

JOB |

Energies

Energy Value Units
SCF Done: -1068.53973760 Eh
Zero-point correction 0.163249 Eh
Thermal correction to Energy 0.175105 Eh
Thermal correction to Enthalpy 0.176050 Eh
Thermal correction to Gibbs Free Energy 0.123503 Eh
Sum of electronic and zero-point Energies -1068.376489 Eh
Sum of electronic and thermal Energies -1068.364632 Eh
Sum of electronic and thermal Enthalpies -1068.363688 Eh
Sum of electronic and thermal Free Energies -1068.416234 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6189 -2.3820 1.4943 2.8793

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.9448 -66.9312 -65.0031 -9.7007 -2.4996 -1.7200

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