GENERAL INFO

Title: 000233599
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138610
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H8O3S
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: -932.566558705 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8068 -2.7419 0.9598 3.0150

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.6398 -87.0024 -77.7292 -3.8911 4.5464 2.8313

JOB |

Energies

Energy Value Units
SCF Done: -932.566544996 Eh
Zero-point correction 0.143017 Eh
Thermal correction to Energy 0.154931 Eh
Thermal correction to Enthalpy 0.155876 Eh
Thermal correction to Gibbs Free Energy 0.102996 Eh
Sum of electronic and zero-point Energies -932.423528 Eh
Sum of electronic and thermal Energies -932.411614 Eh
Sum of electronic and thermal Enthalpies -932.410669 Eh
Sum of electronic and thermal Free Energies -932.463549 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4506 -2.9594 0.3597 3.0150

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.8730 -87.9763 -77.1054 1.8544 3.2601 1.8912

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