GENERAL INFO

Title: 000170840
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101993
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 10 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: -1122.01488596 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7547 -0.1000 -2.8614 4.7218

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.9842 -89.8054 -95.9251 -0.0598 -24.7398 3.0585

JOB |

Energies

Energy Value Units
SCF Done: -1122.01486676 Eh
Zero-point correction 0.177494 Eh
Thermal correction to Energy 0.193344 Eh
Thermal correction to Enthalpy 0.194288 Eh
Thermal correction to Gibbs Free Energy 0.133751 Eh
Sum of electronic and zero-point Energies -1121.837373 Eh
Sum of electronic and thermal Energies -1121.821523 Eh
Sum of electronic and thermal Enthalpies -1121.820579 Eh
Sum of electronic and thermal Free Energies -1121.881116 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6287 0.1743 3.0161 4.7217

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.9179 -89.7991 -97.5514 0.1884 23.9960 2.7329

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