GENERAL INFO

Title: 000276461
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177554
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H17NO4S
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: -1334.03414016 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3906 -8.9636 -3.6897 10.2692

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.1909 -137.9863 -126.6671 -13.8316 -1.6368 -0.0733

JOB |

Energies

Energy Value Units
SCF Done: -1334.03411629 Eh
Zero-point correction 0.289312 Eh
Thermal correction to Energy 0.311736 Eh
Thermal correction to Enthalpy 0.312681 Eh
Thermal correction to Gibbs Free Energy 0.233449 Eh
Sum of electronic and zero-point Energies -1333.744804 Eh
Sum of electronic and thermal Energies -1333.722380 Eh
Sum of electronic and thermal Enthalpies -1333.721436 Eh
Sum of electronic and thermal Free Energies -1333.800667 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5355 8.9777 3.5147 10.2690

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.4687 -135.8709 -126.1598 13.5268 -0.8551 0.2391

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