GENERAL INFO

Title: 000230248
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140962
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H10O5S
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: -969.785659500 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5140 -1.7308 0.0714 2.3007

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.7235 -80.0438 -77.4286 -15.9060 0.3542 -0.1242

JOB |

Energies

Energy Value Units
SCF Done: -969.785657579 Eh
Zero-point correction 0.153135 Eh
Thermal correction to Energy 0.165794 Eh
Thermal correction to Enthalpy 0.166738 Eh
Thermal correction to Gibbs Free Energy 0.112609 Eh
Sum of electronic and zero-point Energies -969.632523 Eh
Sum of electronic and thermal Energies -969.619864 Eh
Sum of electronic and thermal Enthalpies -969.618920 Eh
Sum of electronic and thermal Free Energies -969.673048 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5215 1.7244 -0.0655 2.3006

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.1120 -79.7916 -77.4293 15.5546 -0.2957 -0.1404

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