GENERAL INFO

Title: 000256955
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162174
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H21NO3S
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: -1109.30123234 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0157 -0.8356 -3.1089 4.4111

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.9046 -105.2599 -107.0598 -6.0588 -6.1161 -1.0847

JOB |

Energies

Energy Value Units
SCF Done: -1109.30123069 Eh
Zero-point correction 0.311163 Eh
Thermal correction to Energy 0.331111 Eh
Thermal correction to Enthalpy 0.332055 Eh
Thermal correction to Gibbs Free Energy 0.262061 Eh
Sum of electronic and zero-point Energies -1108.990068 Eh
Sum of electronic and thermal Energies -1108.970120 Eh
Sum of electronic and thermal Enthalpies -1108.969175 Eh
Sum of electronic and thermal Free Energies -1109.039169 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0926 -0.9681 2.9926 4.4110

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.7029 -105.5793 -106.8394 6.2202 -5.9281 1.1107

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