GENERAL INFO

Title: 000299299
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192287
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H19NO5S
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: -1448.59029211 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2334 0.7148 -0.5778 1.5382

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.2497 -136.6366 -139.6071 -2.9446 -4.3000 5.8025

JOB |

Energies

Energy Value Units
SCF Done: -1448.59023120 Eh
Zero-point correction 0.323260 Eh
Thermal correction to Energy 0.348273 Eh
Thermal correction to Enthalpy 0.349217 Eh
Thermal correction to Gibbs Free Energy 0.266665 Eh
Sum of electronic and zero-point Energies -1448.266971 Eh
Sum of electronic and thermal Energies -1448.241958 Eh
Sum of electronic and thermal Enthalpies -1448.241014 Eh
Sum of electronic and thermal Free Energies -1448.323566 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1661 0.1954 0.9848 1.5388

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.2550 -133.7659 -141.9131 5.9918 1.6467 -3.9608

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