GENERAL INFO

Title: 000091740
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58897
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 23 N 1 O 1 S 1
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: -1112.40541571 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9952 -1.7803 0.6284 2.7468

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.5849 -117.9735 -113.9040 2.5079 -0.4387 1.7455

JOB |

Energies

Energy Value Units
SCF Done: -1112.40543036 Eh
Zero-point correction 0.347950 Eh
Thermal correction to Energy 0.368517 Eh
Thermal correction to Enthalpy 0.369461 Eh
Thermal correction to Gibbs Free Energy 0.295254 Eh
Sum of electronic and zero-point Energies -1112.057480 Eh
Sum of electronic and thermal Energies -1112.036914 Eh
Sum of electronic and thermal Enthalpies -1112.035969 Eh
Sum of electronic and thermal Free Energies -1112.110176 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9950 1.1048 1.5309 2.7467

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.5028 -115.6771 -116.2523 -0.4420 -2.2207 -2.7683

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