GENERAL INFO

Title: 000043515
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29227
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 22 N 2 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: -1393.79659156 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4798 0.4988 -3.8709 3.9323

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.0540 -135.0198 -142.4064 9.8404 -12.0756 -6.6375

JOB |

Energies

Energy Value Units
SCF Done: -1393.79656280 Eh
Zero-point correction 0.372483 Eh
Thermal correction to Energy 0.394363 Eh
Thermal correction to Enthalpy 0.395307 Eh
Thermal correction to Gibbs Free Energy 0.321469 Eh
Sum of electronic and zero-point Energies -1393.424080 Eh
Sum of electronic and thermal Energies -1393.402200 Eh
Sum of electronic and thermal Enthalpies -1393.401256 Eh
Sum of electronic and thermal Free Energies -1393.475094 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2289 0.6907 3.8646 3.9325

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.7857 -150.6417 -140.7201 -9.6433 -13.9583 -2.3447

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