GENERAL INFO

Title: 000059514
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37684
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 23 N 2 O 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1280.96976878 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.7607 -1.2220 1.9089 12.9605

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.0083 -109.0736 -123.6764 0.1601 13.1501 -4.2569

JOB |

Energies

Energy Value Units
SCF Done: -1280.96974097 Eh
Zero-point correction 0.376511 Eh
Thermal correction to Energy 0.397749 Eh
Thermal correction to Enthalpy 0.398693 Eh
Thermal correction to Gibbs Free Energy 0.325532 Eh
Sum of electronic and zero-point Energies -1280.593230 Eh
Sum of electronic and thermal Energies -1280.571992 Eh
Sum of electronic and thermal Enthalpies -1280.571048 Eh
Sum of electronic and thermal Free Energies -1280.644209 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.6292 -0.0420 -1.7731 12.7531

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.0836 -109.5552 -123.2287 -3.3429 12.6956 4.4704

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