GENERAL INFO

Title: 000294895
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185895
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: -1336.66798201 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3160 1.5913 -0.9035 2.9517

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.9422 -135.4627 -121.9962 7.9719 -2.4308 -0.4871

JOB |

Energies

Energy Value Units
SCF Done: -1336.66796575 Eh
Zero-point correction 0.337124 Eh
Thermal correction to Energy 0.359585 Eh
Thermal correction to Enthalpy 0.360529 Eh
Thermal correction to Gibbs Free Energy 0.282355 Eh
Sum of electronic and zero-point Energies -1336.330842 Eh
Sum of electronic and thermal Energies -1336.308381 Eh
Sum of electronic and thermal Enthalpies -1336.307437 Eh
Sum of electronic and thermal Free Energies -1336.385611 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5333 1.1048 -1.0376 2.9521

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.9120 -123.1719 -137.4984 -2.7285 3.0131 3.7157

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