GENERAL INFO

Title: 000078190
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53320
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 8 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: -1044.81700558 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4834 1.7539 -0.9142 4.9003

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.0016 -82.9867 -82.5402 8.1618 -1.6386 5.8392

JOB |

Energies

Energy Value Units
SCF Done: -1044.81701899 Eh
Zero-point correction 0.143191 Eh
Thermal correction to Energy 0.157699 Eh
Thermal correction to Enthalpy 0.158643 Eh
Thermal correction to Gibbs Free Energy 0.097028 Eh
Sum of electronic and zero-point Energies -1044.673828 Eh
Sum of electronic and thermal Energies -1044.659320 Eh
Sum of electronic and thermal Enthalpies -1044.658376 Eh
Sum of electronic and thermal Free Energies -1044.719991 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5692 -1.7650 -0.1531 4.9006

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.6349 -83.5633 -81.8009 -7.6931 -0.5735 3.8328

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