GENERAL INFO

Title: 000148645
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80090
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 22 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: -1127.36915009 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6914 6.1328 -1.6027 6.8865

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.9693 -116.3658 -108.7275 3.0723 0.9179 2.7156

JOB |

Energies

Energy Value Units
SCF Done: -1127.36907907 Eh
Zero-point correction 0.326528 Eh
Thermal correction to Energy 0.346809 Eh
Thermal correction to Enthalpy 0.347753 Eh
Thermal correction to Gibbs Free Energy 0.278240 Eh
Sum of electronic and zero-point Energies -1127.042551 Eh
Sum of electronic and thermal Energies -1127.022270 Eh
Sum of electronic and thermal Enthalpies -1127.021326 Eh
Sum of electronic and thermal Free Energies -1127.090839 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4205 -3.5042 -5.4118 6.8866

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.4737 -110.2189 -114.2607 -0.3120 -2.0667 -3.4956

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