GENERAL INFO

Title: 000289416
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183419
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H10O3S
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: -971.881706343 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4155 3.2640 -2.5617 4.1700

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.7335 -76.7841 -85.2657 -3.7208 -9.2460 4.0033

JOB |

Energies

Energy Value Units
SCF Done: -971.881718600 Eh
Zero-point correction 0.172505 Eh
Thermal correction to Energy 0.185712 Eh
Thermal correction to Enthalpy 0.186656 Eh
Thermal correction to Gibbs Free Energy 0.130428 Eh
Sum of electronic and zero-point Energies -971.709213 Eh
Sum of electronic and thermal Energies -971.696007 Eh
Sum of electronic and thermal Enthalpies -971.695063 Eh
Sum of electronic and thermal Free Energies -971.751291 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5244 -1.9841 3.6301 4.1700

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3785 -75.2025 -86.4803 7.4936 5.9745 0.5246

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