GENERAL INFO

Title: 000261057
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158516
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H10O3S
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: -819.474556844 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5455 3.6057 -0.2922 3.6585

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.5293 -68.3595 -66.6865 2.8309 -0.8748 0.7477

JOB |

Energies

Energy Value Units
SCF Done: -819.474567546 Eh
Zero-point correction 0.144987 Eh
Thermal correction to Energy 0.157230 Eh
Thermal correction to Enthalpy 0.158174 Eh
Thermal correction to Gibbs Free Energy 0.104406 Eh
Sum of electronic and zero-point Energies -819.329580 Eh
Sum of electronic and thermal Energies -819.317337 Eh
Sum of electronic and thermal Enthalpies -819.316393 Eh
Sum of electronic and thermal Free Energies -819.370161 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4958 -3.6178 -0.2247 3.6585

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.5461 -67.6415 -66.6700 3.4545 0.7947 -0.7505

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