GENERAL INFO

Title: 000026558
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16937
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: -1339.73671070 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8322 1.0420 -0.3102 1.3692

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.6102 -135.7301 -149.6076 -0.8933 6.5380 3.1548

JOB |

Energies

Energy Value Units
SCF Done: -1339.73663554 Eh
Zero-point correction 0.375497 Eh
Thermal correction to Energy 0.399095 Eh
Thermal correction to Enthalpy 0.400039 Eh
Thermal correction to Gibbs Free Energy 0.317909 Eh
Sum of electronic and zero-point Energies -1339.361138 Eh
Sum of electronic and thermal Energies -1339.337541 Eh
Sum of electronic and thermal Enthalpies -1339.336596 Eh
Sum of electronic and thermal Free Energies -1339.418727 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9688 -0.9211 0.2999 1.3700

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.4644 -135.2263 -149.3841 2.6623 -7.2760 2.1057

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