GENERAL INFO

Title: 000262582
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168318
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H10O3S
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: -857.722215246 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5359 -4.6900 -0.8924 4.8041

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.3977 -76.1789 -65.8064 -1.5796 -1.6810 -2.0858

JOB |

Energies

Energy Value Units
SCF Done: -857.722198739 Eh
Zero-point correction 0.153265 Eh
Thermal correction to Energy 0.164890 Eh
Thermal correction to Enthalpy 0.165834 Eh
Thermal correction to Gibbs Free Energy 0.115571 Eh
Sum of electronic and zero-point Energies -857.568933 Eh
Sum of electronic and thermal Energies -857.557309 Eh
Sum of electronic and thermal Enthalpies -857.556365 Eh
Sum of electronic and thermal Free Energies -857.606628 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2789 -4.6561 -1.1518 4.8046

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.9547 -76.5063 -65.4530 0.3646 -2.4656 -3.1592

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