GENERAL INFO

Title: 000233087
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135670
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: -1488.46703935 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5785 4.0176 -0.2302 4.7794

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.1388 -167.5268 -158.0186 11.3528 -4.1840 5.5435

JOB |

Energies

Energy Value Units
SCF Done: -1488.46706614 Eh
Zero-point correction 0.345138 Eh
Thermal correction to Energy 0.368081 Eh
Thermal correction to Enthalpy 0.369026 Eh
Thermal correction to Gibbs Free Energy 0.291232 Eh
Sum of electronic and zero-point Energies -1488.121929 Eh
Sum of electronic and thermal Energies -1488.098985 Eh
Sum of electronic and thermal Enthalpies -1488.098041 Eh
Sum of electronic and thermal Free Energies -1488.175834 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1548 4.1577 -0.9573 4.7798

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.8937 -161.6797 -160.6051 13.5750 -6.5344 6.0120

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