GENERAL INFO

Title: 000182748
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113790
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 21 N 1 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: -1376.64807620 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4141 0.0772 0.0025 1.4162

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.0337 -145.6446 -156.6788 -12.3812 3.2960 5.0116

JOB |

Energies

Energy Value Units
SCF Done: -1376.64808337 Eh
Zero-point correction 0.359866 Eh
Thermal correction to Energy 0.383131 Eh
Thermal correction to Enthalpy 0.384075 Eh
Thermal correction to Gibbs Free Energy 0.301455 Eh
Sum of electronic and zero-point Energies -1376.288217 Eh
Sum of electronic and thermal Energies -1376.264952 Eh
Sum of electronic and thermal Enthalpies -1376.264008 Eh
Sum of electronic and thermal Free Energies -1376.346628 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4130 0.0141 -0.0999 1.4166

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.6920 -154.8324 -147.8312 9.7865 -6.4724 -7.0679

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