GENERAL INFO

Title: 000076525
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48748
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 14 O 5 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: -1484.09523911 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0542 0.6394 0.0185 0.6419

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.9259 -113.9801 -108.2427 0.2624 29.3879 0.0224

JOB |

Energies

Energy Value Units
SCF Done: -1484.09518518 Eh
Zero-point correction 0.211131 Eh
Thermal correction to Energy 0.229629 Eh
Thermal correction to Enthalpy 0.230574 Eh
Thermal correction to Gibbs Free Energy 0.161639 Eh
Sum of electronic and zero-point Energies -1483.884054 Eh
Sum of electronic and thermal Energies -1483.865556 Eh
Sum of electronic and thermal Enthalpies -1483.864612 Eh
Sum of electronic and thermal Free Energies -1483.933546 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0558 0.6359 -0.0654 0.6417

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.8296 -113.9897 -105.4994 4.2778 30.9837 1.1707

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