GENERAL INFO

Title: 000267641
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165105
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H21NO4S
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: -1602.89119116 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3515 -4.3213 3.7675 7.8426

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.4271 -164.4351 -171.4456 -33.5900 10.2078 4.3270

JOB |

Energies

Energy Value Units
SCF Done: -1602.89122303 Eh
Zero-point correction 0.378321 Eh
Thermal correction to Energy 0.404891 Eh
Thermal correction to Enthalpy 0.405835 Eh
Thermal correction to Gibbs Free Energy 0.316681 Eh
Sum of electronic and zero-point Energies -1602.512902 Eh
Sum of electronic and thermal Energies -1602.486332 Eh
Sum of electronic and thermal Enthalpies -1602.485388 Eh
Sum of electronic and thermal Free Energies -1602.574542 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5204 4.2039 3.6547 7.8425

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.1719 -161.6432 -171.8018 -30.6446 -8.2855 -4.3618

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