GENERAL INFO

Title: 000018601
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13420
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: -1370.11818259 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0005 -0.0919 0.0011 0.0919

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.9444 -101.5287 -94.8165 -0.0143 2.7343 -0.0259

JOB |

Energies

Energy Value Units
SCF Done: -1370.11818170 Eh
Zero-point correction 0.187102 Eh
Thermal correction to Energy 0.202791 Eh
Thermal correction to Enthalpy 0.203735 Eh
Thermal correction to Gibbs Free Energy 0.138685 Eh
Sum of electronic and zero-point Energies -1369.931080 Eh
Sum of electronic and thermal Energies -1369.915391 Eh
Sum of electronic and thermal Enthalpies -1369.914447 Eh
Sum of electronic and thermal Free Energies -1369.979496 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0005 0.0919 0.0015 0.0920

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.0103 -101.5033 -94.7502 -0.0036 -3.0415 0.0004

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