GENERAL INFO

Title: 000285627
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179153
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H19NO4S
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: -1259.17055940 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6376 4.5788 -2.0904 5.2931

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.4196 -110.0131 -132.6631 -0.1071 6.7684 -13.4080

JOB |

Energies

Energy Value Units
SCF Done: -1259.17053374 Eh
Zero-point correction 0.302362 Eh
Thermal correction to Energy 0.322975 Eh
Thermal correction to Enthalpy 0.323919 Eh
Thermal correction to Gibbs Free Energy 0.250185 Eh
Sum of electronic and zero-point Energies -1258.868172 Eh
Sum of electronic and thermal Energies -1258.847559 Eh
Sum of electronic and thermal Enthalpies -1258.846614 Eh
Sum of electronic and thermal Free Energies -1258.920349 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2666 -4.1642 -0.0449 5.2928

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.3968 -117.3940 -138.9182 5.7895 -3.6544 4.5799

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