GENERAL INFO

Title: 000191235
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115269
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 17 N 1 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: -1033.66511335 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7583 -0.5051 -2.3920 2.5596

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.6162 -102.4444 -106.4939 2.7058 -7.1446 2.2033

JOB |

Energies

Energy Value Units
SCF Done: -1033.66506476 Eh
Zero-point correction 0.278017 Eh
Thermal correction to Energy 0.294031 Eh
Thermal correction to Enthalpy 0.294975 Eh
Thermal correction to Gibbs Free Energy 0.233748 Eh
Sum of electronic and zero-point Energies -1033.387047 Eh
Sum of electronic and thermal Energies -1033.371034 Eh
Sum of electronic and thermal Enthalpies -1033.370089 Eh
Sum of electronic and thermal Free Energies -1033.431317 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8759 -1.3176 2.0120 2.5596

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.2052 -106.1320 -101.4916 -7.0745 3.0847 1.3039

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