GENERAL INFO

Title: 000206581
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123978
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H15NO4S
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: -1332.98155903 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0132 -6.5465 1.2684 9.6773

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.6334 -132.1235 -131.5624 -0.8298 -2.5016 -3.0724

JOB |

Energies

Energy Value Units
SCF Done: -1332.98157812 Eh
Zero-point correction 0.271563 Eh
Thermal correction to Energy 0.291548 Eh
Thermal correction to Enthalpy 0.292492 Eh
Thermal correction to Gibbs Free Energy 0.221131 Eh
Sum of electronic and zero-point Energies -1332.710015 Eh
Sum of electronic and thermal Energies -1332.690030 Eh
Sum of electronic and thermal Enthalpies -1332.689086 Eh
Sum of electronic and thermal Free Energies -1332.760447 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1238 -6.4882 0.8973 9.6773

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.5741 -130.5932 -133.0478 -0.4144 -4.1455 1.4443

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