GENERAL INFO

Title: 000023803
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15919
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 23 N 1 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: -1454.86008165 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8991 0.8030 -0.1316 1.2126

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.9478 -158.3914 -161.6620 1.6042 -6.1007 5.9310

JOB |

Energies

Energy Value Units
SCF Done: -1454.86001352 Eh
Zero-point correction 0.402568 Eh
Thermal correction to Energy 0.426415 Eh
Thermal correction to Enthalpy 0.427359 Eh
Thermal correction to Gibbs Free Energy 0.345100 Eh
Sum of electronic and zero-point Energies -1454.457445 Eh
Sum of electronic and thermal Energies -1454.433599 Eh
Sum of electronic and thermal Enthalpies -1454.432654 Eh
Sum of electronic and thermal Free Energies -1454.514914 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7166 -0.9584 -0.2032 1.2138

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.2974 -158.1028 -164.2939 -0.5025 5.3293 5.7014

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