GENERAL INFO

Title: 000270334
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173166
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H20O3S
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: -1015.74335385 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1362 -3.0212 -3.0114 4.2679

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.5411 -91.0510 -99.9040 9.8675 7.1817 -3.8792

JOB |

Energies

Energy Value Units
SCF Done: -1015.74336659 Eh
Zero-point correction 0.284886 Eh
Thermal correction to Energy 0.302781 Eh
Thermal correction to Enthalpy 0.303725 Eh
Thermal correction to Gibbs Free Energy 0.238429 Eh
Sum of electronic and zero-point Energies -1015.458481 Eh
Sum of electronic and thermal Energies -1015.440586 Eh
Sum of electronic and thermal Enthalpies -1015.439642 Eh
Sum of electronic and thermal Free Energies -1015.504938 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6058 -0.6667 -4.1717 4.2679

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.9324 -91.4523 -96.3763 3.8169 12.9351 2.0898

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