GENERAL INFO

Title: 000284508
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179912
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H19NO4S2
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: -1695.02069161 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0637 9.3675 3.2683 9.9215

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.4760 -153.4780 -164.1907 0.1830 -0.0101 -3.8068

JOB |

Energies

Energy Value Units
SCF Done: -1695.02061396 Eh
Zero-point correction 0.304666 Eh
Thermal correction to Energy 0.327622 Eh
Thermal correction to Enthalpy 0.328566 Eh
Thermal correction to Gibbs Free Energy 0.250036 Eh
Sum of electronic and zero-point Energies -1694.715948 Eh
Sum of electronic and thermal Energies -1694.692992 Eh
Sum of electronic and thermal Enthalpies -1694.692048 Eh
Sum of electronic and thermal Free Energies -1694.770578 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0006 9.6500 2.3048 9.9214

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.4740 -150.1792 -163.0717 0.0480 -0.0715 -3.7948

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