GENERAL INFO

Title: 000291563
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181803
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: -1488.45826053 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1423 5.2469 0.4339 5.6840

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.8464 -164.1504 -158.9688 28.9559 -6.4783 -1.9376

JOB |

Energies

Energy Value Units
SCF Done: -1488.45825409 Eh
Zero-point correction 0.345580 Eh
Thermal correction to Energy 0.369526 Eh
Thermal correction to Enthalpy 0.370470 Eh
Thermal correction to Gibbs Free Energy 0.286306 Eh
Sum of electronic and zero-point Energies -1488.112674 Eh
Sum of electronic and thermal Energies -1488.088728 Eh
Sum of electronic and thermal Enthalpies -1488.087784 Eh
Sum of electronic and thermal Free Energies -1488.171948 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2845 5.1823 0.4780 5.6837

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.6599 -161.1643 -159.1644 28.3768 -5.9031 -2.5020

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