GENERAL INFO

Title: 000122410
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92033
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: -1318.69712793 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0165 3.7098 -1.2381 3.9110

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.4111 -140.1691 -145.4866 7.6015 -2.4459 5.9245

JOB |

Energies

Energy Value Units
SCF Done: -1318.69707123 Eh
Zero-point correction 0.365892 Eh
Thermal correction to Energy 0.388094 Eh
Thermal correction to Enthalpy 0.389039 Eh
Thermal correction to Gibbs Free Energy 0.313290 Eh
Sum of electronic and zero-point Energies -1318.331179 Eh
Sum of electronic and thermal Energies -1318.308977 Eh
Sum of electronic and thermal Enthalpies -1318.308033 Eh
Sum of electronic and thermal Free Energies -1318.383782 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3770 3.2044 2.2109 3.9113

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.0892 -138.1546 -147.3216 -5.5032 -3.5890 -3.1869

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