GENERAL INFO

Title: 000287563
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184773
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H16O4S
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: -1088.50472774 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0055 3.2219 0.0001 3.2219

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.8455 -125.8368 -103.5903 -0.0325 -11.1805 0.0132

JOB |

Energies

Energy Value Units
SCF Done: -1088.50472846 Eh
Zero-point correction 0.244389 Eh
Thermal correction to Energy 0.261800 Eh
Thermal correction to Enthalpy 0.262744 Eh
Thermal correction to Gibbs Free Energy 0.201312 Eh
Sum of electronic and zero-point Energies -1088.260340 Eh
Sum of electronic and thermal Energies -1088.242929 Eh
Sum of electronic and thermal Enthalpies -1088.241985 Eh
Sum of electronic and thermal Free Energies -1088.303417 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0007 -3.2219 0.0000 3.2219

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.9925 -124.4048 -103.4434 0.0285 11.3020 0.0035

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