GENERAL INFO

Title: 000291235
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182041
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H19NO3S
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: -1526.49619451 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5004 4.7880 -4.4654 6.5662

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.4067 -157.8083 -169.1659 17.2055 -7.2583 9.3593

JOB |

Energies

Energy Value Units
SCF Done: -1526.49620194 Eh
Zero-point correction 0.348847 Eh
Thermal correction to Energy 0.374213 Eh
Thermal correction to Enthalpy 0.375157 Eh
Thermal correction to Gibbs Free Energy 0.290814 Eh
Sum of electronic and zero-point Energies -1526.147355 Eh
Sum of electronic and thermal Energies -1526.121989 Eh
Sum of electronic and thermal Enthalpies -1526.121045 Eh
Sum of electronic and thermal Free Energies -1526.205388 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6625 5.2621 3.8712 6.5662

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.3459 -159.7299 -166.3447 -15.9389 -4.2829 -9.4027

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