GENERAL INFO

Title: 000092471
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59977
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -1157.65809423 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.6508 -1.9660 -0.2223 8.8741

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.7150 -103.4884 -104.8919 4.9597 -0.4064 2.7931

JOB |

Energies

Energy Value Units
SCF Done: -1157.65808904 Eh
Zero-point correction 0.139425 Eh
Thermal correction to Energy 0.153570 Eh
Thermal correction to Enthalpy 0.154514 Eh
Thermal correction to Gibbs Free Energy 0.098110 Eh
Sum of electronic and zero-point Energies -1157.518664 Eh
Sum of electronic and thermal Energies -1157.504519 Eh
Sum of electronic and thermal Enthalpies -1157.503575 Eh
Sum of electronic and thermal Free Energies -1157.559979 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.6446 -1.9785 -0.3234 8.8741

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.5167 -102.8642 -105.4050 5.9722 -1.2728 2.6824

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