GENERAL INFO

Title: 000284525
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179852
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H17NO2S
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: -917.373747231 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4903 -3.0679 2.8492 4.8715

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.6816 -91.7300 -84.0340 2.4319 -8.5531 6.3236

JOB |

Energies

Energy Value Units
SCF Done: -917.373696165 Eh
Zero-point correction 0.240806 Eh
Thermal correction to Energy 0.257352 Eh
Thermal correction to Enthalpy 0.258296 Eh
Thermal correction to Gibbs Free Energy 0.195243 Eh
Sum of electronic and zero-point Energies -917.132890 Eh
Sum of electronic and thermal Energies -917.116345 Eh
Sum of electronic and thermal Enthalpies -917.115400 Eh
Sum of electronic and thermal Free Energies -917.178454 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5492 3.0701 -2.7947 4.8718

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.9223 -91.1155 -84.3522 -3.0878 8.2388 5.1837

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