GENERAL INFO

Title: 000055518
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37060
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 25 N 1 O 4 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: -1453.18376710 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4470 1.2651 -0.2576 1.9392

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.5916 -130.7622 -149.8055 10.4729 -0.7007 -4.6947

JOB |

Energies

Energy Value Units
SCF Done: -1453.18361644 Eh
Zero-point correction 0.402159 Eh
Thermal correction to Energy 0.426539 Eh
Thermal correction to Enthalpy 0.427483 Eh
Thermal correction to Gibbs Free Energy 0.345039 Eh
Sum of electronic and zero-point Energies -1452.781458 Eh
Sum of electronic and thermal Energies -1452.757077 Eh
Sum of electronic and thermal Enthalpies -1452.756133 Eh
Sum of electronic and thermal Free Energies -1452.838577 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6557 0.9994 -0.1214 1.9378

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.6728 -134.6834 -149.9525 12.4042 -0.7810 -3.6197

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