GENERAL INFO

Title: 000048993
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30018
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 23 N 1 O 2 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: -1225.57524521 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2257 -0.3565 3.2211 3.2486

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.0056 -122.2078 -131.7846 -11.3226 4.7278 1.3526

JOB |

Energies

Energy Value Units
SCF Done: -1225.57521009 Eh
Zero-point correction 0.358494 Eh
Thermal correction to Energy 0.378863 Eh
Thermal correction to Enthalpy 0.379807 Eh
Thermal correction to Gibbs Free Energy 0.305740 Eh
Sum of electronic and zero-point Energies -1225.216716 Eh
Sum of electronic and thermal Energies -1225.196347 Eh
Sum of electronic and thermal Enthalpies -1225.195403 Eh
Sum of electronic and thermal Free Energies -1225.269470 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5587 3.1947 -0.1768 3.2480

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.7864 -129.3738 -124.6913 -7.5301 9.1433 0.8281

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