GENERAL INFO

Title: 000285625
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179140
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H20N2O3S
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: -1239.33654106 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.5382 3.5384 -0.6664 8.3540

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.6870 -118.8153 -138.9957 -5.8555 10.6425 -2.3413

JOB |

Energies

Energy Value Units
SCF Done: -1239.33652268 Eh
Zero-point correction 0.315344 Eh
Thermal correction to Energy 0.336883 Eh
Thermal correction to Enthalpy 0.337827 Eh
Thermal correction to Gibbs Free Energy 0.260774 Eh
Sum of electronic and zero-point Energies -1239.021179 Eh
Sum of electronic and thermal Energies -1238.999640 Eh
Sum of electronic and thermal Enthalpies -1238.998696 Eh
Sum of electronic and thermal Free Energies -1239.075749 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.7372 -1.6589 -2.6765 8.3535

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.9070 -131.1716 -128.5728 7.1757 -8.7948 8.9980

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