GENERAL INFO

Title: 000238662
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145324
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H21NO4S
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: -1336.65548350 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7754 3.7743 -0.4401 3.8782

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.8885 -120.5865 -136.0200 5.6897 -2.0464 4.4365

JOB |

Energies

Energy Value Units
SCF Done: -1336.65546759 Eh
Zero-point correction 0.338531 Eh
Thermal correction to Energy 0.361961 Eh
Thermal correction to Enthalpy 0.362905 Eh
Thermal correction to Gibbs Free Energy 0.279031 Eh
Sum of electronic and zero-point Energies -1336.316937 Eh
Sum of electronic and thermal Energies -1336.293507 Eh
Sum of electronic and thermal Enthalpies -1336.292563 Eh
Sum of electronic and thermal Free Energies -1336.376436 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5301 -2.0848 2.8897 3.8779

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.3260 -124.6020 -133.8322 -2.9174 3.1916 -7.5605

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