GENERAL INFO

Title: 000257473
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161822
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H19NO6S
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: -1409.44663913 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8813 -3.3181 -5.0835 7.2053

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.4000 -125.5848 -134.1525 1.5669 -9.6633 1.6122

JOB |

Energies

Energy Value Units
SCF Done: -1409.44661081 Eh
Zero-point correction 0.309229 Eh
Thermal correction to Energy 0.332500 Eh
Thermal correction to Enthalpy 0.333444 Eh
Thermal correction to Gibbs Free Energy 0.254763 Eh
Sum of electronic and zero-point Energies -1409.137382 Eh
Sum of electronic and thermal Energies -1409.114111 Eh
Sum of electronic and thermal Enthalpies -1409.113166 Eh
Sum of electronic and thermal Free Energies -1409.191848 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6100 -3.2147 -5.3434 7.2054

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.6394 -125.4932 -136.7255 1.8628 -8.9031 1.6156

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