GENERAL INFO

Title: 000103758
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83535
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -1223.23278935 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5878 -2.0925 -4.0409 5.7948

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.5734 -132.0366 -129.9651 7.5586 -27.7758 8.1574

JOB |

Energies

Energy Value Units
SCF Done: -1223.23282375 Eh
Zero-point correction 0.323766 Eh
Thermal correction to Energy 0.344857 Eh
Thermal correction to Enthalpy 0.345801 Eh
Thermal correction to Gibbs Free Energy 0.274251 Eh
Sum of electronic and zero-point Energies -1222.909057 Eh
Sum of electronic and thermal Energies -1222.887967 Eh
Sum of electronic and thermal Enthalpies -1222.887023 Eh
Sum of electronic and thermal Free Energies -1222.958573 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6758 -1.0577 4.3530 5.7947

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.4805 -131.9531 -123.5619 -18.1233 -23.5421 -0.5926

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