GENERAL INFO

Title: 000022171
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13848
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 17 N 1 O 1 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: -956.546333992 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7829 -2.7407 -0.2455 3.2788

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.8537 -90.4296 -85.7995 7.2482 -0.0357 0.0742

JOB |

Energies

Energy Value Units
SCF Done: -956.546344764 Eh
Zero-point correction 0.259060 Eh
Thermal correction to Energy 0.274790 Eh
Thermal correction to Enthalpy 0.275734 Eh
Thermal correction to Gibbs Free Energy 0.212760 Eh
Sum of electronic and zero-point Energies -956.287285 Eh
Sum of electronic and thermal Energies -956.271555 Eh
Sum of electronic and thermal Enthalpies -956.270610 Eh
Sum of electronic and thermal Free Energies -956.333585 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6982 -2.7884 0.3011 3.2787

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.9882 -89.1438 -85.9304 6.8689 -0.9289 0.6511

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