GENERAL INFO

Title: 000113083
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87750
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 18 N 1 O 3 S 2
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1657.28074201 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8571 -0.9685 1.0420 7.0031

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.9340 -117.0193 -132.1147 4.1918 -18.2868 -2.5842

JOB |

Energies

Energy Value Units
SCF Done: -1657.28073941 Eh
Zero-point correction 0.302742 Eh
Thermal correction to Energy 0.323853 Eh
Thermal correction to Enthalpy 0.324798 Eh
Thermal correction to Gibbs Free Energy 0.248360 Eh
Sum of electronic and zero-point Energies -1656.977998 Eh
Sum of electronic and thermal Energies -1656.956886 Eh
Sum of electronic and thermal Enthalpies -1656.955942 Eh
Sum of electronic and thermal Free Energies -1657.032379 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.9156 -1.1832 -0.1485 8.9950

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.3687 -117.3286 -131.7364 -8.5993 -17.5219 -2.3002

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