GENERAL INFO

Title: 000077538
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47968
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 10 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: -1046.87858275 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5490 6.3168 -0.0902 7.7848

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.1397 -100.1291 -88.3334 13.1523 -0.0744 0.1540

JOB |

Energies

Energy Value Units
SCF Done: -1046.87858226 Eh
Zero-point correction 0.172907 Eh
Thermal correction to Energy 0.186161 Eh
Thermal correction to Enthalpy 0.187106 Eh
Thermal correction to Gibbs Free Energy 0.131799 Eh
Sum of electronic and zero-point Energies -1046.705675 Eh
Sum of electronic and thermal Energies -1046.692421 Eh
Sum of electronic and thermal Enthalpies -1046.691477 Eh
Sum of electronic and thermal Free Energies -1046.746784 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5713 6.2987 -0.1849 7.7849

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.7109 -99.3707 -88.3397 11.9598 -0.2776 0.2986

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