GENERAL INFO

Title: 000039752
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26052
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 22 N 2 O 3 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: -1468.79467596 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2823 -3.7322 2.4950 4.6689

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.9604 -153.5707 -156.5045 35.6502 -0.1819 4.0078

JOB |

Energies

Energy Value Units
SCF Done: -1468.79466986 Eh
Zero-point correction 0.373046 Eh
Thermal correction to Energy 0.397267 Eh
Thermal correction to Enthalpy 0.398211 Eh
Thermal correction to Gibbs Free Energy 0.315851 Eh
Sum of electronic and zero-point Energies -1468.421624 Eh
Sum of electronic and thermal Energies -1468.397403 Eh
Sum of electronic and thermal Enthalpies -1468.396459 Eh
Sum of electronic and thermal Free Energies -1468.478819 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2135 0.6306 4.4640 4.6688

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.6405 -152.3647 -158.3319 14.7942 -30.8134 -4.3819

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