GENERAL INFO

Title: 000266881
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165556
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: -1527.72853348 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8471 2.7138 6.1280 8.8942

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.5269 -142.2198 -166.3294 -15.0792 -20.3172 3.3416

JOB |

Energies

Energy Value Units
SCF Done: -1527.72855529 Eh
Zero-point correction 0.370644 Eh
Thermal correction to Energy 0.396048 Eh
Thermal correction to Enthalpy 0.396993 Eh
Thermal correction to Gibbs Free Energy 0.311723 Eh
Sum of electronic and zero-point Energies -1527.357911 Eh
Sum of electronic and thermal Energies -1527.332507 Eh
Sum of electronic and thermal Enthalpies -1527.331563 Eh
Sum of electronic and thermal Free Energies -1527.416833 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5253 5.2512 6.2532 8.8941

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.1655 -159.2323 -167.6856 -14.7339 -17.2790 -7.8972

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