GENERAL INFO

Title: 000230705
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140587
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H15NO5S
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: -1407.92522129 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9965 -3.9651 -4.7980 6.3037

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.8789 -135.8646 -148.3938 7.9136 -0.9910 4.0305

JOB |

Energies

Energy Value Units
SCF Done: -1407.92520895 Eh
Zero-point correction 0.270653 Eh
Thermal correction to Energy 0.293313 Eh
Thermal correction to Enthalpy 0.294257 Eh
Thermal correction to Gibbs Free Energy 0.215606 Eh
Sum of electronic and zero-point Energies -1407.654556 Eh
Sum of electronic and thermal Energies -1407.631896 Eh
Sum of electronic and thermal Enthalpies -1407.630952 Eh
Sum of electronic and thermal Free Energies -1407.709603 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2365 3.9110 -4.7866 6.3036

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.4400 -136.0934 -148.1198 6.6414 1.9574 -4.2191

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