GENERAL INFO

Title: 000184843
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112058
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 19 N 1 O 4 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: -1335.46409974 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1234 -1.6019 -0.2755 4.4322

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.6424 -131.9053 -131.9264 5.7850 12.5630 -17.7013

JOB |

Energies

Energy Value Units
SCF Done: -1335.46411028 Eh
Zero-point correction 0.315369 Eh
Thermal correction to Energy 0.338064 Eh
Thermal correction to Enthalpy 0.339009 Eh
Thermal correction to Gibbs Free Energy 0.257892 Eh
Sum of electronic and zero-point Energies -1335.148741 Eh
Sum of electronic and thermal Energies -1335.126046 Eh
Sum of electronic and thermal Enthalpies -1335.125102 Eh
Sum of electronic and thermal Free Energies -1335.206218 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2676 0.9810 0.6854 4.4322

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.4866 -135.1387 -128.2731 -9.8480 -9.1313 -18.1926

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