GENERAL INFO

Title: 000210038
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122594
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 21 N 1 O 3 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: -1223.29555465 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4830 2.9256 2.3796 4.5152

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.1269 -107.2107 -135.0278 0.4082 -11.7929 -5.0360

JOB |

Energies

Energy Value Units
SCF Done: -1223.29561902 Eh
Zero-point correction 0.325170 Eh
Thermal correction to Energy 0.347297 Eh
Thermal correction to Enthalpy 0.348242 Eh
Thermal correction to Gibbs Free Energy 0.273607 Eh
Sum of electronic and zero-point Energies -1222.970449 Eh
Sum of electronic and thermal Energies -1222.948322 Eh
Sum of electronic and thermal Enthalpies -1222.947377 Eh
Sum of electronic and thermal Free Energies -1223.022012 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0559 2.1605 -2.5259 4.5151

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.2488 -107.0875 -135.3734 -2.2899 -11.3801 0.7210

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