GENERAL INFO

Title: 000284517
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179863
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H18O3S
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: -976.518513517 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4578 -6.9218 0.3024 6.9436

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.4636 -93.6899 -95.0088 -10.1808 2.1428 -0.0899

JOB |

Energies

Energy Value Units
SCF Done: -976.518493119 Eh
Zero-point correction 0.259151 Eh
Thermal correction to Energy 0.274858 Eh
Thermal correction to Enthalpy 0.275802 Eh
Thermal correction to Gibbs Free Energy 0.217391 Eh
Sum of electronic and zero-point Energies -976.259342 Eh
Sum of electronic and thermal Energies -976.243635 Eh
Sum of electronic and thermal Enthalpies -976.242691 Eh
Sum of electronic and thermal Free Energies -976.301102 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2687 6.8383 -1.1747 6.9436

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.3750 -93.0579 -94.3768 9.5749 -4.1503 -1.0894

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