GENERAL INFO

Title: 000264059
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167220
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H19NO2S
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: -1147.07127256 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4683 -1.1115 1.8526 2.6122

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.8717 -118.8479 -106.0879 -4.2674 -0.5956 10.4683

JOB |

Energies

Energy Value Units
SCF Done: -1147.07129961 Eh
Zero-point correction 0.302928 Eh
Thermal correction to Energy 0.322121 Eh
Thermal correction to Enthalpy 0.323066 Eh
Thermal correction to Gibbs Free Energy 0.251546 Eh
Sum of electronic and zero-point Energies -1146.768371 Eh
Sum of electronic and thermal Energies -1146.749178 Eh
Sum of electronic and thermal Enthalpies -1146.748234 Eh
Sum of electronic and thermal Free Energies -1146.819753 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6295 -0.1478 2.0360 2.6119

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.8345 -110.5879 -114.0701 -2.8966 -1.0882 12.0141

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