GENERAL INFO

Title: 000253884
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157958
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H10O4S
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: -970.741374628 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1824 -0.1554 3.2135 6.9694

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.3851 -93.3526 -84.8099 2.5686 -4.7136 5.9101

JOB |

Energies

Energy Value Units
SCF Done: -970.741365951 Eh
Zero-point correction 0.162708 Eh
Thermal correction to Energy 0.175750 Eh
Thermal correction to Enthalpy 0.176694 Eh
Thermal correction to Gibbs Free Energy 0.122931 Eh
Sum of electronic and zero-point Energies -970.578658 Eh
Sum of electronic and thermal Energies -970.565616 Eh
Sum of electronic and thermal Enthalpies -970.564672 Eh
Sum of electronic and thermal Free Energies -970.618435 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3689 0.5032 -2.7850 6.9694

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.8877 -94.7530 -82.2883 -5.7935 4.3519 0.8960

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