GENERAL INFO

Title: 000101542
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82627
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -1084.03179619 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2062 -3.0940 0.5541 7.8619

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.5411 -86.4164 -94.1636 0.4071 5.9466 5.7198

JOB |

Energies

Energy Value Units
SCF Done: -1084.03179927 Eh
Zero-point correction 0.169936 Eh
Thermal correction to Energy 0.186161 Eh
Thermal correction to Enthalpy 0.187105 Eh
Thermal correction to Gibbs Free Energy 0.123625 Eh
Sum of electronic and zero-point Energies -1083.861863 Eh
Sum of electronic and thermal Energies -1083.845639 Eh
Sum of electronic and thermal Enthalpies -1083.844695 Eh
Sum of electronic and thermal Free Energies -1083.908174 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.5742 2.0666 -0.4218 7.8624

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.7637 -86.9194 -93.2855 -2.0997 -5.9682 5.2588

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