GENERAL INFO

Title: 000186423
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110439
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 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: -1375.41746773 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8357 -4.0037 0.6915 4.1480

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.5697 -154.3638 -120.0557 16.3365 1.4440 -2.6398

JOB |

Energies

Energy Value Units
SCF Done: -1375.41739564 Eh
Zero-point correction 0.348827 Eh
Thermal correction to Energy 0.371881 Eh
Thermal correction to Enthalpy 0.372826 Eh
Thermal correction to Gibbs Free Energy 0.294783 Eh
Sum of electronic and zero-point Energies -1375.068569 Eh
Sum of electronic and thermal Energies -1375.045514 Eh
Sum of electronic and thermal Enthalpies -1375.044570 Eh
Sum of electronic and thermal Free Energies -1375.122612 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0022 -0.6220 3.9764 4.1476

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.3922 -132.7924 -154.7537 -8.9917 -11.3796 -11.4315

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