GENERAL INFO

Title: 000170469
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102398
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 12 O 4 S 2
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: -1369.70920260 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4451 -9.5096 2.6511 9.8822

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.1784 -100.2741 -102.7798 1.4688 8.2115 3.6467

JOB |

Energies

Energy Value Units
SCF Done: -1369.70913099 Eh
Zero-point correction 0.177402 Eh
Thermal correction to Energy 0.194994 Eh
Thermal correction to Enthalpy 0.195938 Eh
Thermal correction to Gibbs Free Energy 0.131998 Eh
Sum of electronic and zero-point Energies -1369.531729 Eh
Sum of electronic and thermal Energies -1369.514137 Eh
Sum of electronic and thermal Enthalpies -1369.513193 Eh
Sum of electronic and thermal Free Energies -1369.577133 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5775 -6.9760 6.9760 9.8825

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.2237 -101.8488 -98.3290 7.6245 6.3923 0.4238

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