GENERAL INFO

Title: 000134013
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68026
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 22 N 2 O 4 S 1
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: -1315.81641446 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9984 1.0958 -1.6968 2.8414

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.4920 -130.6155 -128.4424 5.0585 -1.2439 10.7345

JOB |

Energies

Energy Value Units
SCF Done: -1315.81641235 Eh
Zero-point correction 0.343099 Eh
Thermal correction to Energy 0.366118 Eh
Thermal correction to Enthalpy 0.367062 Eh
Thermal correction to Gibbs Free Energy 0.288446 Eh
Sum of electronic and zero-point Energies -1315.473314 Eh
Sum of electronic and thermal Energies -1315.450294 Eh
Sum of electronic and thermal Enthalpies -1315.449350 Eh
Sum of electronic and thermal Free Energies -1315.527966 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0096 -0.9818 1.7525 2.8414

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.8521 -129.8863 -129.3077 -5.3210 1.8135 11.0538

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