GENERAL INFO

Title: 000257555
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161756
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H15NO6S
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: -1369.03118601 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5000 0.4911 -3.2174 3.5837

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.0231 -107.9737 -126.4617 6.0720 -11.1066 2.8022

JOB |

Energies

Energy Value Units
SCF Done: -1369.03117609 Eh
Zero-point correction 0.259270 Eh
Thermal correction to Energy 0.280929 Eh
Thermal correction to Enthalpy 0.281874 Eh
Thermal correction to Gibbs Free Energy 0.205020 Eh
Sum of electronic and zero-point Energies -1368.771906 Eh
Sum of electronic and thermal Energies -1368.750247 Eh
Sum of electronic and thermal Enthalpies -1368.749303 Eh
Sum of electronic and thermal Free Energies -1368.826156 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7916 0.4170 3.0758 3.5839

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.7522 -107.2827 -129.3427 -3.3662 -12.0138 -1.8214

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