GENERAL INFO

Title: 000053633
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35240
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 23 N 1 O 4 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1773.83081099 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6531 1.7955 0.1864 2.4477

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.3505 -154.7254 -156.7204 -3.1071 -12.4808 -4.1859

JOB |

Energies

Energy Value Units
SCF Done: -1773.83081126 Eh
Zero-point correction 0.365573 Eh
Thermal correction to Energy 0.391767 Eh
Thermal correction to Enthalpy 0.392711 Eh
Thermal correction to Gibbs Free Energy 0.303573 Eh
Sum of electronic and zero-point Energies -1773.465238 Eh
Sum of electronic and thermal Energies -1773.439044 Eh
Sum of electronic and thermal Enthalpies -1773.438100 Eh
Sum of electronic and thermal Free Energies -1773.527239 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3008 0.6930 -0.4621 2.4469

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.5603 -143.4074 -162.8693 -13.0663 -1.3744 0.6714

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