GENERAL INFO

Title: 000156533
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95514
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 22 N 2 O 1 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: -1318.68876252 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2549 1.4442 0.6767 1.6151

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.5107 -140.6702 -142.9816 -4.5170 -13.4766 2.9123

JOB |

Energies

Energy Value Units
SCF Done: -1318.68883124 Eh
Zero-point correction 0.366082 Eh
Thermal correction to Energy 0.388787 Eh
Thermal correction to Enthalpy 0.389732 Eh
Thermal correction to Gibbs Free Energy 0.312979 Eh
Sum of electronic and zero-point Energies -1318.322749 Eh
Sum of electronic and thermal Energies -1318.300044 Eh
Sum of electronic and thermal Enthalpies -1318.299100 Eh
Sum of electronic and thermal Free Energies -1318.375853 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3058 -1.4233 0.7004 1.6155

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.5013 -140.4434 -142.2035 -4.1514 13.6772 -3.2422

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