GENERAL INFO

Title: 000257033
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162127
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H17NO2S
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: -993.701362968 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7646 1.2120 -2.5264 2.9045

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.2567 -96.7861 -92.0873 2.3367 2.6458 2.4366

JOB |

Energies

Energy Value Units
SCF Done: -993.701352764 Eh
Zero-point correction 0.257406 Eh
Thermal correction to Energy 0.273575 Eh
Thermal correction to Enthalpy 0.274519 Eh
Thermal correction to Gibbs Free Energy 0.213817 Eh
Sum of electronic and zero-point Energies -993.443947 Eh
Sum of electronic and thermal Energies -993.427777 Eh
Sum of electronic and thermal Enthalpies -993.426833 Eh
Sum of electronic and thermal Free Energies -993.487535 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7097 0.8051 2.6995 2.9050

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.2501 -96.1780 -93.2151 -2.7621 2.2061 -3.4569

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