GENERAL INFO

Title: 000027141
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18781
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 31 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: -1383.53073733 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8465 1.2948 1.4421 2.1149

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.6412 -148.9419 -158.4560 -3.8088 5.0131 -6.0335

JOB |

Energies

Energy Value Units
SCF Done: -1383.53069930 Eh
Zero-point correction 0.480179 Eh
Thermal correction to Energy 0.506230 Eh
Thermal correction to Enthalpy 0.507174 Eh
Thermal correction to Gibbs Free Energy 0.417744 Eh
Sum of electronic and zero-point Energies -1383.050521 Eh
Sum of electronic and thermal Energies -1383.024470 Eh
Sum of electronic and thermal Enthalpies -1383.023526 Eh
Sum of electronic and thermal Free Energies -1383.112956 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6239 1.6308 1.1943 2.1155

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.6156 -152.3723 -155.7623 -2.7573 6.2142 -6.5883

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