GENERAL INFO

Title: 000279357
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175444
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H13NO4S
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: -1179.65174511 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4171 0.7790 -0.5163 1.0234

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.0031 -101.0905 -107.7098 -1.3817 10.2601 -6.9095

JOB |

Energies

Energy Value Units
SCF Done: -1179.65176090 Eh
Zero-point correction 0.225780 Eh
Thermal correction to Energy 0.242841 Eh
Thermal correction to Enthalpy 0.243786 Eh
Thermal correction to Gibbs Free Energy 0.177188 Eh
Sum of electronic and zero-point Energies -1179.425981 Eh
Sum of electronic and thermal Energies -1179.408919 Eh
Sum of electronic and thermal Enthalpies -1179.407975 Eh
Sum of electronic and thermal Free Energies -1179.474572 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4055 -0.5091 -0.7898 1.0234

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.0757 -107.1454 -101.2348 10.3849 0.9044 6.7085

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