GENERAL INFO

Title: 000243344
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147774
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H10O5S
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: -1046.09166568 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6000 1.2464 -1.2794 2.3980

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.6778 -71.5042 -92.8598 7.4412 -6.7820 0.0085

JOB |

Energies

Energy Value Units
SCF Done: -1046.09163054 Eh
Zero-point correction 0.166770 Eh
Thermal correction to Energy 0.181878 Eh
Thermal correction to Enthalpy 0.182822 Eh
Thermal correction to Gibbs Free Energy 0.121827 Eh
Sum of electronic and zero-point Energies -1045.924860 Eh
Sum of electronic and thermal Energies -1045.909753 Eh
Sum of electronic and thermal Enthalpies -1045.908809 Eh
Sum of electronic and thermal Free Energies -1045.969803 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4945 -0.5574 1.7903 2.3978

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.5451 -74.7053 -90.3240 -4.4097 7.7047 -8.1562

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