GENERAL INFO

Title: 000028063
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18128
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 21 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: -1261.42425841 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4769 -5.3326 -2.4356 6.0457

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.8868 -144.0238 -120.1979 -21.4866 -0.4376 2.3407

JOB |

Energies

Energy Value Units
SCF Done: -1261.42423781 Eh
Zero-point correction 0.336781 Eh
Thermal correction to Energy 0.356300 Eh
Thermal correction to Enthalpy 0.357244 Eh
Thermal correction to Gibbs Free Energy 0.286359 Eh
Sum of electronic and zero-point Energies -1261.087457 Eh
Sum of electronic and thermal Energies -1261.067938 Eh
Sum of electronic and thermal Enthalpies -1261.066994 Eh
Sum of electronic and thermal Free Energies -1261.137879 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8687 -5.4729 -1.7608 6.0453

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.1986 -145.5360 -121.1419 -20.0401 1.7397 6.5781

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