GENERAL INFO

Title: 000284502
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179886
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H20O2S
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: -978.701874227 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4811 -5.0992 1.6577 5.5627

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.9062 -98.1292 -100.5555 -3.9943 0.9806 1.9343

JOB |

Energies

Energy Value Units
SCF Done: -978.701882351 Eh
Zero-point correction 0.293301 Eh
Thermal correction to Energy 0.308348 Eh
Thermal correction to Enthalpy 0.309293 Eh
Thermal correction to Gibbs Free Energy 0.250203 Eh
Sum of electronic and zero-point Energies -978.408581 Eh
Sum of electronic and thermal Energies -978.393534 Eh
Sum of electronic and thermal Enthalpies -978.392590 Eh
Sum of electronic and thermal Free Energies -978.451679 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5389 3.6120 -3.9400 5.5622

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.8567 -100.3808 -98.4064 -3.3291 2.5721 0.2599

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