GENERAL INFO

Title: 000206264
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124137
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H22N2O2S
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: -1241.43486378 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6704 1.3295 3.0251 3.7026

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.5572 -134.4699 -134.0695 -5.3968 -1.0472 -2.9639

JOB |

Energies

Energy Value Units
SCF Done: -1241.43485404 Eh
Zero-point correction 0.344783 Eh
Thermal correction to Energy 0.366282 Eh
Thermal correction to Enthalpy 0.367226 Eh
Thermal correction to Gibbs Free Energy 0.292308 Eh
Sum of electronic and zero-point Energies -1241.090071 Eh
Sum of electronic and thermal Energies -1241.068572 Eh
Sum of electronic and thermal Enthalpies -1241.067628 Eh
Sum of electronic and thermal Free Energies -1241.142546 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6721 1.5105 -2.9378 3.7025

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.0399 -134.6268 -133.0754 5.6235 0.3193 2.7297

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