GENERAL INFO

Title: 000233131
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135636
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H21NO3S
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: -1527.70320732 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5782 1.1783 4.0931 5.5628

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.9718 -163.1017 -165.8067 -3.9765 0.7681 -12.1880

JOB |

Energies

Energy Value Units
SCF Done: -1527.70306690 Eh
Zero-point correction 0.372330 Eh
Thermal correction to Energy 0.396515 Eh
Thermal correction to Enthalpy 0.397459 Eh
Thermal correction to Gibbs Free Energy 0.319604 Eh
Sum of electronic and zero-point Energies -1527.330737 Eh
Sum of electronic and thermal Energies -1527.306552 Eh
Sum of electronic and thermal Enthalpies -1527.305608 Eh
Sum of electronic and thermal Free Energies -1527.383463 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4232 1.5629 4.0964 5.5626

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.6310 -161.2021 -166.0752 -7.7310 -0.5958 -11.9914

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