GENERAL INFO

Title: 000060195
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37324
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 23 N 1 O 2 S 1
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: -1301.66459005 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4192 -0.1745 1.1305 1.8228

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.0880 -117.8621 -137.5738 -12.3403 -7.4224 1.3460

JOB |

Energies

Energy Value Units
SCF Done: -1301.66459653 Eh
Zero-point correction 0.369871 Eh
Thermal correction to Energy 0.393269 Eh
Thermal correction to Enthalpy 0.394213 Eh
Thermal correction to Gibbs Free Energy 0.311380 Eh
Sum of electronic and zero-point Energies -1301.294725 Eh
Sum of electronic and thermal Energies -1301.271328 Eh
Sum of electronic and thermal Enthalpies -1301.270383 Eh
Sum of electronic and thermal Free Energies -1301.353216 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4247 -0.0190 -1.1376 1.8232

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.1440 -117.6909 -137.3751 13.5623 5.3967 -1.7526

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