GENERAL INFO

Title: 000290015
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182927
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H15NO2S
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: -916.311177373 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1285 1.7707 -2.2937 3.1097

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.1067 -79.0163 -84.4706 -1.6996 -14.5395 -0.5773

JOB |

Energies

Energy Value Units
SCF Done: -916.311195289 Eh
Zero-point correction 0.220777 Eh
Thermal correction to Energy 0.236381 Eh
Thermal correction to Enthalpy 0.237325 Eh
Thermal correction to Gibbs Free Energy 0.175101 Eh
Sum of electronic and zero-point Energies -916.090418 Eh
Sum of electronic and thermal Energies -916.074814 Eh
Sum of electronic and thermal Enthalpies -916.073870 Eh
Sum of electronic and thermal Free Energies -916.136094 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7249 -1.2682 -2.2556 3.1098

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.5429 -77.8945 -89.3166 1.3728 12.2297 6.8028

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