GENERAL INFO

Title: 000233761
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138545
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H23NO3S
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: -1414.78101080 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2301 -1.8313 -1.5968 3.2980

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.1390 -146.5259 -156.9768 -8.2388 -3.6023 2.0832

JOB |

Energies

Energy Value Units
SCF Done: -1414.78100182 Eh
Zero-point correction 0.380266 Eh
Thermal correction to Energy 0.402766 Eh
Thermal correction to Enthalpy 0.403710 Eh
Thermal correction to Gibbs Free Energy 0.325391 Eh
Sum of electronic and zero-point Energies -1414.400736 Eh
Sum of electronic and thermal Energies -1414.378236 Eh
Sum of electronic and thermal Enthalpies -1414.377292 Eh
Sum of electronic and thermal Free Energies -1414.455610 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7028 -0.3095 -1.8643 3.2980

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.8646 -136.1456 -156.4309 -8.4560 -0.0383 2.4099

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