GENERAL INFO

Title: 000105433
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109139
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 20 N 2 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: -1126.09840751 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0374 1.5550 -2.6332 6.7677

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.1786 -108.9949 -115.6056 6.0423 -2.4816 3.9776

JOB |

Energies

Energy Value Units
SCF Done: -1126.09837328 Eh
Zero-point correction 0.304943 Eh
Thermal correction to Energy 0.324780 Eh
Thermal correction to Enthalpy 0.325724 Eh
Thermal correction to Gibbs Free Energy 0.254372 Eh
Sum of electronic and zero-point Energies -1125.793430 Eh
Sum of electronic and thermal Energies -1125.773594 Eh
Sum of electronic and thermal Enthalpies -1125.772649 Eh
Sum of electronic and thermal Free Energies -1125.844001 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9393 1.5791 -2.8343 6.7678

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.1904 -109.8808 -115.4976 6.7690 -0.0821 4.7786

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