GENERAL INFO

Title: 000032170
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19741
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 20 N 2 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: -1239.46256170 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5885 -1.9678 2.1462 4.6213

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.3662 -102.6690 -129.0981 6.2072 -5.8935 -1.9125

JOB |

Energies

Energy Value Units
SCF Done: -1239.46256697 Eh
Zero-point correction 0.314906 Eh
Thermal correction to Energy 0.337159 Eh
Thermal correction to Enthalpy 0.338103 Eh
Thermal correction to Gibbs Free Energy 0.261223 Eh
Sum of electronic and zero-point Energies -1239.147661 Eh
Sum of electronic and thermal Energies -1239.125408 Eh
Sum of electronic and thermal Enthalpies -1239.124464 Eh
Sum of electronic and thermal Free Energies -1239.201344 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8878 2.2220 1.1410 4.6211

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.5518 -110.8653 -123.8200 12.5115 -0.1011 -10.0315

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