GENERAL INFO

Title: 000032060
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19833
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 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: -1339.57620517 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5000 -2.8995 -5.2210 7.4777

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.7923 -135.6507 -151.4028 6.0084 12.4270 -10.5170

JOB |

Energies

Energy Value Units
SCF Done: -1339.57615246 Eh
Zero-point correction 0.375779 Eh
Thermal correction to Energy 0.398197 Eh
Thermal correction to Enthalpy 0.399141 Eh
Thermal correction to Gibbs Free Energy 0.323207 Eh
Sum of electronic and zero-point Energies -1339.200374 Eh
Sum of electronic and thermal Energies -1339.177955 Eh
Sum of electronic and thermal Enthalpies -1339.177011 Eh
Sum of electronic and thermal Free Energies -1339.252946 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4719 4.0181 4.4471 7.4779

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.2479 -140.2042 -144.6109 -8.5295 -10.1518 -11.8029

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