GENERAL INFO

Title: 000297430
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187121
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H19NO4S
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: -1373.32655145 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8064 5.2288 -0.8675 5.3612

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.6346 -142.6375 -141.5045 11.9748 12.6465 -3.6849

JOB |

Energies

Energy Value Units
SCF Done: -1373.32642449 Eh
Zero-point correction 0.320133 Eh
Thermal correction to Energy 0.341043 Eh
Thermal correction to Enthalpy 0.341987 Eh
Thermal correction to Gibbs Free Energy 0.269070 Eh
Sum of electronic and zero-point Energies -1373.006291 Eh
Sum of electronic and thermal Energies -1372.985382 Eh
Sum of electronic and thermal Enthalpies -1372.984437 Eh
Sum of electronic and thermal Free Energies -1373.057355 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6367 -3.7608 -3.7674 5.3612

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.7373 -147.8620 -140.3849 14.3272 -0.3349 1.3338

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