GENERAL INFO

Title: 000000479
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5035
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -1239.72105538 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5244 0.4088 1.2341 1.4018

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.3706 -114.8192 -121.0838 10.3527 4.3479 5.4700

JOB |

Energies

Energy Value Units
SCF Done: -1239.72102480 Eh
Zero-point correction 0.330506 Eh
Thermal correction to Energy 0.351829 Eh
Thermal correction to Enthalpy 0.352773 Eh
Thermal correction to Gibbs Free Energy 0.280001 Eh
Sum of electronic and zero-point Energies -1239.390519 Eh
Sum of electronic and thermal Energies -1239.369196 Eh
Sum of electronic and thermal Enthalpies -1239.368252 Eh
Sum of electronic and thermal Free Energies -1239.441024 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4884 -0.2136 1.2970 1.4023

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.4856 -110.6451 -121.2115 5.7030 -4.1721 -5.9749

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