GENERAL INFO

Title: 000263884
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167341
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H19NO2S
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: -1146.91598198 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5298 -5.3876 -0.4885 5.4356

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.0382 -127.0535 -113.4540 -13.1154 1.9958 -2.7373

JOB |

Energies

Energy Value Units
SCF Done: -1146.91589167 Eh
Zero-point correction 0.304666 Eh
Thermal correction to Energy 0.320789 Eh
Thermal correction to Enthalpy 0.321733 Eh
Thermal correction to Gibbs Free Energy 0.259985 Eh
Sum of electronic and zero-point Energies -1146.611226 Eh
Sum of electronic and thermal Energies -1146.595103 Eh
Sum of electronic and thermal Enthalpies -1146.594158 Eh
Sum of electronic and thermal Free Energies -1146.655907 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6144 -5.2025 -1.4482 5.4351

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.2523 -124.8448 -114.8850 -13.6896 -1.2941 -4.4059

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