GENERAL INFO

Title: 000006304
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3756
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: -1239.47055763 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9754 2.6323 -0.3570 3.9887

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.4146 -111.9232 -117.9494 -2.7424 -6.5673 -2.5402

JOB |

Energies

Energy Value Units
SCF Done: -1239.47067344 Eh
Zero-point correction 0.318963 Eh
Thermal correction to Energy 0.338162 Eh
Thermal correction to Enthalpy 0.339106 Eh
Thermal correction to Gibbs Free Energy 0.270401 Eh
Sum of electronic and zero-point Energies -1239.151711 Eh
Sum of electronic and thermal Energies -1239.132511 Eh
Sum of electronic and thermal Enthalpies -1239.131567 Eh
Sum of electronic and thermal Free Energies -1239.200272 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1874 -2.3974 -0.0471 3.9887

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.1580 -112.5938 -118.3688 -3.9157 6.1075 2.7011

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