GENERAL INFO

Title: 000081554
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52910
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 8 O 4 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: -969.561453348 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0329 -3.1613 -1.2658 5.2783

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.6691 -74.0065 -83.1474 3.0519 -7.6047 1.1490

JOB |

Energies

Energy Value Units
SCF Done: -969.561435729 Eh
Zero-point correction 0.139426 Eh
Thermal correction to Energy 0.152132 Eh
Thermal correction to Enthalpy 0.153076 Eh
Thermal correction to Gibbs Free Energy 0.100832 Eh
Sum of electronic and zero-point Energies -969.422010 Eh
Sum of electronic and thermal Energies -969.409304 Eh
Sum of electronic and thermal Enthalpies -969.408360 Eh
Sum of electronic and thermal Free Energies -969.460604 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1380 3.0362 1.2329 5.2784

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.2893 -73.9661 -83.7144 -3.4671 7.3190 1.0865

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