GENERAL INFO

Title: 000225599
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134520
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H23NO2S
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: -1301.52667667 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2171 -3.2777 1.3198 6.3011

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.1810 -131.7738 -141.3130 5.6749 4.8170 6.1484

JOB |

Energies

Energy Value Units
SCF Done: -1301.52666732 Eh
Zero-point correction 0.367112 Eh
Thermal correction to Energy 0.389616 Eh
Thermal correction to Enthalpy 0.390560 Eh
Thermal correction to Gibbs Free Energy 0.311481 Eh
Sum of electronic and zero-point Energies -1301.159556 Eh
Sum of electronic and thermal Energies -1301.137052 Eh
Sum of electronic and thermal Enthalpies -1301.136107 Eh
Sum of electronic and thermal Free Energies -1301.215186 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1502 2.5440 -2.5897 6.3011

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.8423 -129.6922 -143.7164 -8.2202 -3.1614 1.3841

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