GENERAL INFO

Title: 000040409
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25701
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 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: -1413.74560648 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2254 -2.6998 -0.9175 3.1036

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.5175 -139.8950 -149.2155 16.5976 5.4948 -8.5607

JOB |

Energies

Energy Value Units
SCF Done: -1413.74561714 Eh
Zero-point correction 0.360031 Eh
Thermal correction to Energy 0.382090 Eh
Thermal correction to Enthalpy 0.383035 Eh
Thermal correction to Gibbs Free Energy 0.307455 Eh
Sum of electronic and zero-point Energies -1413.385586 Eh
Sum of electronic and thermal Energies -1413.363527 Eh
Sum of electronic and thermal Enthalpies -1413.362582 Eh
Sum of electronic and thermal Free Energies -1413.438162 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7376 2.5452 0.3674 3.1036

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.5660 -150.4895 -144.9032 -15.9145 -0.4324 -8.9539

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