GENERAL INFO

Title: 000034637
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28077
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 23 N 3 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: -1487.13820034 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7657 -2.3309 -1.5033 3.9169

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.1944 -144.2381 -154.1731 -1.0300 10.8658 -3.9982

JOB |

Energies

Energy Value Units
SCF Done: -1487.13807165 Eh
Zero-point correction 0.394256 Eh
Thermal correction to Energy 0.417314 Eh
Thermal correction to Enthalpy 0.418258 Eh
Thermal correction to Gibbs Free Energy 0.340374 Eh
Sum of electronic and zero-point Energies -1486.743816 Eh
Sum of electronic and thermal Energies -1486.720758 Eh
Sum of electronic and thermal Enthalpies -1486.719814 Eh
Sum of electronic and thermal Free Energies -1486.797698 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5213 2.7535 1.1824 3.9162

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.4209 -145.4607 -153.2887 -1.5733 -10.6456 -6.4142

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