GENERAL INFO

Title: 000286931
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185217
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H17NO5S
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: -1447.19275469 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2977 -2.1276 3.3337 5.1493

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.4789 -147.3373 -151.3385 -24.7679 4.7974 -7.8964

JOB |

Energies

Energy Value Units
SCF Done: -1447.19276656 Eh
Zero-point correction 0.298791 Eh
Thermal correction to Energy 0.322067 Eh
Thermal correction to Enthalpy 0.323011 Eh
Thermal correction to Gibbs Free Energy 0.242370 Eh
Sum of electronic and zero-point Energies -1446.893976 Eh
Sum of electronic and thermal Energies -1446.870699 Eh
Sum of electronic and thermal Enthalpies -1446.869755 Eh
Sum of electronic and thermal Free Energies -1446.950397 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3582 -2.0864 -3.2989 5.1491

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.9662 -148.4987 -150.1132 24.8147 6.0513 8.3285

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