GENERAL INFO

Title: 000127058
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67766
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 12 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: -971.974176695 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8168 1.0184 -2.7288 3.4328

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.0749 -82.8822 -81.8967 31.1962 7.3907 1.5500

JOB |

Energies

Energy Value Units
SCF Done: -971.974195975 Eh
Zero-point correction 0.185876 Eh
Thermal correction to Energy 0.199619 Eh
Thermal correction to Enthalpy 0.200563 Eh
Thermal correction to Gibbs Free Energy 0.143085 Eh
Sum of electronic and zero-point Energies -971.788320 Eh
Sum of electronic and thermal Energies -971.774577 Eh
Sum of electronic and thermal Enthalpies -971.773633 Eh
Sum of electronic and thermal Free Energies -971.831111 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7946 -0.7377 -2.8318 3.4327

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.2849 -82.9678 -82.7106 32.0672 -3.4842 -1.4049

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