GENERAL INFO

Title: 000257071
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162089
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H19NO3S
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: -1222.26590047 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5040 1.5800 -0.6208 1.7708

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.9218 -115.9885 -124.6904 -1.1984 -5.6883 1.8058

JOB |

Energies

Energy Value Units
SCF Done: -1222.26603051 Eh
Zero-point correction 0.306242 Eh
Thermal correction to Energy 0.326887 Eh
Thermal correction to Enthalpy 0.327831 Eh
Thermal correction to Gibbs Free Energy 0.256252 Eh
Sum of electronic and zero-point Energies -1221.959788 Eh
Sum of electronic and thermal Energies -1221.939143 Eh
Sum of electronic and thermal Enthalpies -1221.938199 Eh
Sum of electronic and thermal Free Energies -1222.009779 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5649 -1.6582 -0.2555 1.7703

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.5737 -117.2068 -123.1135 0.6071 6.3701 -3.2380

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