GENERAL INFO

Title: 000292327
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181214
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H15NO4S
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: -1294.81058038 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7375 -6.6902 3.8853 9.0718

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.3903 -122.5975 -126.3528 25.1802 -18.2656 -0.0527

JOB |

Energies

Energy Value Units
SCF Done: -1294.81045167 Eh
Zero-point correction 0.265009 Eh
Thermal correction to Energy 0.284047 Eh
Thermal correction to Enthalpy 0.284991 Eh
Thermal correction to Gibbs Free Energy 0.214191 Eh
Sum of electronic and zero-point Energies -1294.545443 Eh
Sum of electronic and thermal Energies -1294.526405 Eh
Sum of electronic and thermal Enthalpies -1294.525461 Eh
Sum of electronic and thermal Free Energies -1294.596260 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0709 7.4955 -0.6306 9.0716

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.7585 -122.7884 -126.4911 -28.4849 3.9265 3.1576

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