GENERAL INFO

Title: 000109218
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85461
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 4 O 6 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: -1003.29422528 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4697 -4.3866 2.9395 5.4812

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.1163 -77.6986 -74.6702 2.5150 2.5680 -5.1564

JOB |

Energies

Energy Value Units
SCF Done: -1003.29421271 Eh
Zero-point correction 0.085307 Eh
Thermal correction to Energy 0.096722 Eh
Thermal correction to Enthalpy 0.097666 Eh
Thermal correction to Gibbs Free Energy 0.046768 Eh
Sum of electronic and zero-point Energies -1003.208906 Eh
Sum of electronic and thermal Energies -1003.197491 Eh
Sum of electronic and thermal Enthalpies -1003.196547 Eh
Sum of electronic and thermal Free Energies -1003.247444 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3093 -2.1546 4.4793 5.4809

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.1151 -82.7838 -70.5789 1.1777 1.3813 -1.1718

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