GENERAL INFO

Title: 000279687
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175232
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H19NO4S
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: -1449.41663742 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9687 5.8291 -0.9790 5.9896

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.3404 -149.5432 -142.2742 -7.6740 -1.1577 -7.5096

JOB |

Energies

Energy Value Units
SCF Done: -1449.41657509 Eh
Zero-point correction 0.333219 Eh
Thermal correction to Energy 0.355999 Eh
Thermal correction to Enthalpy 0.356943 Eh
Thermal correction to Gibbs Free Energy 0.277136 Eh
Sum of electronic and zero-point Energies -1449.083357 Eh
Sum of electronic and thermal Energies -1449.060576 Eh
Sum of electronic and thermal Enthalpies -1449.059632 Eh
Sum of electronic and thermal Free Energies -1449.139439 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1018 5.7865 1.0842 5.9895

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.6139 -151.3972 -142.2345 2.9561 1.0026 6.6104

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