GENERAL INFO

Title: 000187628
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111415
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 23 N 1 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: -1414.67332743 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1697 -4.3882 0.2239 4.3972

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.4175 -154.5438 -140.3313 -0.3106 13.0214 9.6202

JOB |

Energies

Energy Value Units
SCF Done: -1414.67320892 Eh
Zero-point correction 0.376143 Eh
Thermal correction to Energy 0.400827 Eh
Thermal correction to Enthalpy 0.401771 Eh
Thermal correction to Gibbs Free Energy 0.319442 Eh
Sum of electronic and zero-point Energies -1414.297066 Eh
Sum of electronic and thermal Energies -1414.272382 Eh
Sum of electronic and thermal Enthalpies -1414.271437 Eh
Sum of electronic and thermal Free Energies -1414.353767 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6234 2.0008 -3.8664 4.3979

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.0990 -138.9995 -158.1755 -9.6390 -7.3688 0.4282

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