GENERAL INFO

Title: 000273451
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170554
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H12O4S2
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: -1408.16735502 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4445 1.5525 -0.8684 3.0233

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.0054 -92.2264 -99.8110 12.0420 1.3150 4.5624

JOB |

Energies

Energy Value Units
SCF Done: -1408.16727989 Eh
Zero-point correction 0.194216 Eh
Thermal correction to Energy 0.210164 Eh
Thermal correction to Enthalpy 0.211109 Eh
Thermal correction to Gibbs Free Energy 0.148770 Eh
Sum of electronic and zero-point Energies -1407.973064 Eh
Sum of electronic and thermal Energies -1407.957115 Eh
Sum of electronic and thermal Enthalpies -1407.956171 Eh
Sum of electronic and thermal Free Energies -1408.018510 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3853 1.8282 -0.3356 3.0240

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.4071 -94.7368 -96.6168 10.6055 4.4453 6.5524

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