GENERAL INFO

Title: 000290583
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182523
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H19NO3S
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: -1488.45333204 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3941 2.4319 -3.1858 4.0273

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.5171 -153.7611 -154.9107 -13.4249 -2.4896 2.1902

JOB |

Energies

Energy Value Units
SCF Done: -1488.45326546 Eh
Zero-point correction 0.344920 Eh
Thermal correction to Energy 0.368307 Eh
Thermal correction to Enthalpy 0.369251 Eh
Thermal correction to Gibbs Free Energy 0.292700 Eh
Sum of electronic and zero-point Energies -1488.108345 Eh
Sum of electronic and thermal Energies -1488.084959 Eh
Sum of electronic and thermal Enthalpies -1488.084014 Eh
Sum of electronic and thermal Free Energies -1488.160566 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9722 -3.3885 1.9489 4.0281

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.3882 -153.2873 -154.3286 12.5385 6.2509 1.2181

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