GENERAL INFO

Title: 000268651
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164248
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H6O3S
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: -969.514234565 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3935 -0.3776 0.0001 3.4145

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.7847 -78.9141 -85.2684 17.9043 -0.0004 0.0005

JOB |

Energies

Energy Value Units
SCF Done: -969.514236760 Eh
Zero-point correction 0.128813 Eh
Thermal correction to Energy 0.139833 Eh
Thermal correction to Enthalpy 0.140778 Eh
Thermal correction to Gibbs Free Energy 0.091650 Eh
Sum of electronic and zero-point Energies -969.385424 Eh
Sum of electronic and thermal Energies -969.374403 Eh
Sum of electronic and thermal Enthalpies -969.373459 Eh
Sum of electronic and thermal Free Energies -969.422587 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3980 -0.3353 0.0001 3.4145

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.3585 -78.3907 -85.2683 17.5983 -0.0001 0.0004

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