GENERAL INFO

Title: 000088214
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56657
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 10 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: -1406.95177585 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3613 -0.0004 -0.0001 1.3613

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.1363 -96.5606 -100.4168 -0.0119 0.0012 7.1600

JOB |

Energies

Energy Value Units
SCF Done: -1406.95175020 Eh
Zero-point correction 0.171192 Eh
Thermal correction to Energy 0.186870 Eh
Thermal correction to Enthalpy 0.187814 Eh
Thermal correction to Gibbs Free Energy 0.126982 Eh
Sum of electronic and zero-point Energies -1406.780558 Eh
Sum of electronic and thermal Energies -1406.764881 Eh
Sum of electronic and thermal Enthalpies -1406.763936 Eh
Sum of electronic and thermal Free Energies -1406.824769 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3616 0.0007 0.0003 1.3616

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.3644 -98.9089 -98.0688 0.0036 0.0002 7.4030

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