GENERAL INFO

Title: 000257210
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161970
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: -1109.29287356 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8577 0.4467 -0.4085 2.9211

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.1045 -102.0690 -116.7216 -1.5235 6.4423 13.5698

JOB |

Energies

Energy Value Units
SCF Done: -1109.29280710 Eh
Zero-point correction 0.309572 Eh
Thermal correction to Energy 0.329772 Eh
Thermal correction to Enthalpy 0.330716 Eh
Thermal correction to Gibbs Free Energy 0.258505 Eh
Sum of electronic and zero-point Energies -1108.983235 Eh
Sum of electronic and thermal Energies -1108.963035 Eh
Sum of electronic and thermal Enthalpies -1108.962091 Eh
Sum of electronic and thermal Free Energies -1109.034302 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2681 -2.6071 -0.3628 2.9218

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.6579 -111.7991 -112.7911 1.5699 5.9041 13.5815

Report data Creative Commons License
This HTML file Creative Commons License