GENERAL INFO

Title: 000286425
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178448
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H18O7S
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: -1315.11032525 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7132 1.6659 -1.5155 2.8297

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.4388 -100.2123 -118.6951 -14.7162 3.0016 -8.8689

JOB |

Energies

Energy Value Units
SCF Done: -1315.11024594 Eh
Zero-point correction 0.280197 Eh
Thermal correction to Energy 0.301023 Eh
Thermal correction to Enthalpy 0.301968 Eh
Thermal correction to Gibbs Free Energy 0.227590 Eh
Sum of electronic and zero-point Energies -1314.830049 Eh
Sum of electronic and thermal Energies -1314.809223 Eh
Sum of electronic and thermal Enthalpies -1314.808278 Eh
Sum of electronic and thermal Free Energies -1314.882655 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4474 -2.2301 0.9688 2.8297

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.8601 -99.4804 -122.1311 16.6599 2.1020 0.0806

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