GENERAL INFO

Title: 000129659
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67057
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 6 O 6 S 1
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: -1194.75334873 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8063 -6.0310 -1.7912 6.8889

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.6915 -99.6121 -100.5240 12.2409 -12.9595 -1.0937

JOB |

Energies

Energy Value Units
SCF Done: -1194.75334630 Eh
Zero-point correction 0.135881 Eh
Thermal correction to Energy 0.151092 Eh
Thermal correction to Enthalpy 0.152036 Eh
Thermal correction to Gibbs Free Energy 0.091187 Eh
Sum of electronic and zero-point Energies -1194.617465 Eh
Sum of electronic and thermal Energies -1194.602254 Eh
Sum of electronic and thermal Enthalpies -1194.601310 Eh
Sum of electronic and thermal Free Energies -1194.662159 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0121 5.9208 -1.8242 6.8889

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.3690 -99.5627 -99.3900 15.8771 10.7383 0.9384

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