GENERAL INFO

Title: 000058473
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35341
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 17 N 1 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: -1105.93708292 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5644 1.8785 1.1305 3.3739

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.8086 -102.9706 -96.5499 7.0401 -0.5862 2.3163

JOB |

Energies

Energy Value Units
SCF Done: -1105.93703890 Eh
Zero-point correction 0.259122 Eh
Thermal correction to Energy 0.277992 Eh
Thermal correction to Enthalpy 0.278937 Eh
Thermal correction to Gibbs Free Energy 0.206779 Eh
Sum of electronic and zero-point Energies -1105.677917 Eh
Sum of electronic and thermal Energies -1105.659046 Eh
Sum of electronic and thermal Enthalpies -1105.658102 Eh
Sum of electronic and thermal Free Energies -1105.730260 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5022 2.2607 -0.1046 3.3739

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.0852 -99.6277 -99.8800 -5.4762 -4.9836 -4.6500

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