GENERAL INFO

Title: 000261628
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169033
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H8O5S
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: -1082.78389721 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4750 -1.5977 1.4536 3.2850

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.6787 -75.3758 -94.5332 -12.3366 8.0198 -0.1823

JOB |

Energies

Energy Value Units
SCF Done: -1082.78387527 Eh
Zero-point correction 0.149517 Eh
Thermal correction to Energy 0.163869 Eh
Thermal correction to Enthalpy 0.164814 Eh
Thermal correction to Gibbs Free Energy 0.107364 Eh
Sum of electronic and zero-point Energies -1082.634359 Eh
Sum of electronic and thermal Energies -1082.620006 Eh
Sum of electronic and thermal Enthalpies -1082.619062 Eh
Sum of electronic and thermal Free Energies -1082.676512 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1702 1.9422 -1.5195 3.2850

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.9682 -78.7401 -95.0859 11.6998 -6.8379 1.3572

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