GENERAL INFO

Title: 000280680
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176429
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H17NO2S
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: -1069.78487867 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0654 -1.4442 2.1365 2.5796

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.3958 -93.2747 -108.5992 9.8811 -6.4389 -2.6643

JOB |

Energies

Energy Value Units
SCF Done: -1069.78481477 Eh
Zero-point correction 0.267327 Eh
Thermal correction to Energy 0.285331 Eh
Thermal correction to Enthalpy 0.286276 Eh
Thermal correction to Gibbs Free Energy 0.218813 Eh
Sum of electronic and zero-point Energies -1069.517488 Eh
Sum of electronic and thermal Energies -1069.499483 Eh
Sum of electronic and thermal Enthalpies -1069.498539 Eh
Sum of electronic and thermal Free Energies -1069.566002 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0990 -1.3882 -2.1715 2.5792

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.9119 -94.4918 -108.9826 -9.7188 -5.9022 2.1935

Report data Creative Commons License
This HTML file Creative Commons License