GENERAL INFO

Title: 000215573
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135026
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H21NO2S
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: -1148.25624359 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2468 -2.8567 -1.2747 3.1379

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.0770 -115.0056 -114.9138 -1.6236 10.1564 -4.6347

JOB |

Energies

Energy Value Units
SCF Done: -1148.25625899 Eh
Zero-point correction 0.323965 Eh
Thermal correction to Energy 0.344262 Eh
Thermal correction to Enthalpy 0.345206 Eh
Thermal correction to Gibbs Free Energy 0.270333 Eh
Sum of electronic and zero-point Energies -1147.932294 Eh
Sum of electronic and thermal Energies -1147.911997 Eh
Sum of electronic and thermal Enthalpies -1147.911053 Eh
Sum of electronic and thermal Free Energies -1147.985926 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0787 2.9222 1.1408 3.1379

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.8208 -114.8398 -115.7689 1.5546 -9.8874 -4.7047

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