GENERAL INFO

Title: 000069539
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41621
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -1031.54882288 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1134 -3.0363 5.3468 7.3979

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.9887 -97.3245 -107.3095 5.6835 -5.8770 5.6667

JOB |

Energies

Energy Value Units
SCF Done: -1031.54883561 Eh
Zero-point correction 0.258942 Eh
Thermal correction to Energy 0.276569 Eh
Thermal correction to Enthalpy 0.277513 Eh
Thermal correction to Gibbs Free Energy 0.211664 Eh
Sum of electronic and zero-point Energies -1031.289894 Eh
Sum of electronic and thermal Energies -1031.272267 Eh
Sum of electronic and thermal Enthalpies -1031.271323 Eh
Sum of electronic and thermal Free Energies -1031.337172 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1040 -1.3418 -6.0075 7.3982

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.8769 -95.4590 -109.1911 -2.2503 -6.3481 -1.6924

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