GENERAL INFO

Title: 000065735
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38334
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: -1393.83123037 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2670 1.8825 -2.2671 3.2076

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.5513 -143.3028 -148.3187 5.4122 -5.1239 2.2116

JOB |

Energies

Energy Value Units
SCF Done: -1393.83124534 Eh
Zero-point correction 0.370375 Eh
Thermal correction to Energy 0.392893 Eh
Thermal correction to Enthalpy 0.393837 Eh
Thermal correction to Gibbs Free Energy 0.317519 Eh
Sum of electronic and zero-point Energies -1393.460870 Eh
Sum of electronic and thermal Energies -1393.438353 Eh
Sum of electronic and thermal Enthalpies -1393.437408 Eh
Sum of electronic and thermal Free Energies -1393.513726 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2558 2.1354 -2.0372 3.2073

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.0592 -143.5564 -147.7887 5.9526 -3.9146 2.6148

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