GENERAL INFO

Title: 000134677
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72349
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 12 O 3 S 1
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: -820.706567213 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1498 -3.4106 -1.3501 3.6711

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.6236 -66.8985 -68.9794 -6.4039 -3.3484 0.9169

JOB |

Energies

Energy Value Units
SCF Done: -820.706550315 Eh
Zero-point correction 0.167830 Eh
Thermal correction to Energy 0.180494 Eh
Thermal correction to Enthalpy 0.181438 Eh
Thermal correction to Gibbs Free Energy 0.127875 Eh
Sum of electronic and zero-point Energies -820.538721 Eh
Sum of electronic and thermal Energies -820.526056 Eh
Sum of electronic and thermal Enthalpies -820.525112 Eh
Sum of electronic and thermal Free Energies -820.578675 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1710 -3.5649 -0.8599 3.6711

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.5918 -66.2189 -69.2085 -6.3313 -2.5181 0.5769

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