GENERAL INFO

Title: 000049342
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29805
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 17 N 1 O 3 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: -1106.67346021 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2542 -5.3241 1.4745 5.9667

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.5304 -111.7074 -110.5956 -0.9906 -8.4810 9.0314

JOB |

Energies

Energy Value Units
SCF Done: -1106.67339783 Eh
Zero-point correction 0.263631 Eh
Thermal correction to Energy 0.282184 Eh
Thermal correction to Enthalpy 0.283128 Eh
Thermal correction to Gibbs Free Energy 0.213566 Eh
Sum of electronic and zero-point Energies -1106.409767 Eh
Sum of electronic and thermal Energies -1106.391214 Eh
Sum of electronic and thermal Enthalpies -1106.390270 Eh
Sum of electronic and thermal Free Energies -1106.459832 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1726 -5.5350 -0.4949 5.9667

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.0839 -114.7823 -107.1423 0.9673 -8.5408 -7.6622

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