GENERAL INFO

Title: 000036064
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24127
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 25 N 1 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1265.74954537 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3762 1.0943 0.5284 2.6689

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.1429 -128.5269 -136.0432 -0.5677 -6.1802 3.3643

JOB |

Energies

Energy Value Units
SCF Done: -1265.74940664 Eh
Zero-point correction 0.391638 Eh
Thermal correction to Energy 0.415298 Eh
Thermal correction to Enthalpy 0.416242 Eh
Thermal correction to Gibbs Free Energy 0.336149 Eh
Sum of electronic and zero-point Energies -1265.357768 Eh
Sum of electronic and thermal Energies -1265.334109 Eh
Sum of electronic and thermal Enthalpies -1265.333165 Eh
Sum of electronic and thermal Free Energies -1265.413258 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2189 1.3787 -0.5500 2.6696

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.2949 -128.8190 -136.1591 1.6057 -6.2799 -2.6519

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