GENERAL INFO

Title: 000113313
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87661
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 17 N 1 O 2 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: -993.686076456 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8774 1.7343 0.0870 1.9456

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.5125 -108.6443 -90.6915 9.6278 1.3393 2.3411

JOB |

Energies

Energy Value Units
SCF Done: -993.686068858 Eh
Zero-point correction 0.258233 Eh
Thermal correction to Energy 0.274221 Eh
Thermal correction to Enthalpy 0.275165 Eh
Thermal correction to Gibbs Free Energy 0.211356 Eh
Sum of electronic and zero-point Energies -993.427836 Eh
Sum of electronic and thermal Energies -993.411848 Eh
Sum of electronic and thermal Enthalpies -993.410904 Eh
Sum of electronic and thermal Free Energies -993.474713 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9356 -1.7056 -0.0266 1.9455

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.2019 -107.1748 -90.8616 -10.1493 -0.9110 3.0207

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