GENERAL INFO

Title: 000069469
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41699
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 6 O 5 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: -1043.52389579 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7782 -1.3625 -1.4425 3.4140

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.1059 -82.7407 -85.3066 8.7083 -9.4253 -0.2838

JOB |

Energies

Energy Value Units
SCF Done: -1043.52389208 Eh
Zero-point correction 0.121989 Eh
Thermal correction to Energy 0.134884 Eh
Thermal correction to Enthalpy 0.135828 Eh
Thermal correction to Gibbs Free Energy 0.081539 Eh
Sum of electronic and zero-point Energies -1043.401903 Eh
Sum of electronic and thermal Energies -1043.389008 Eh
Sum of electronic and thermal Enthalpies -1043.388064 Eh
Sum of electronic and thermal Free Energies -1043.442353 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7974 -1.3112 1.4526 3.4139

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.7886 -83.2393 -85.6882 -8.8448 -9.3078 -0.1097

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