GENERAL INFO

Title: 000239914
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152879
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H17NO3S2
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: -1580.99657976 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5477 -0.9053 3.7460 3.8925

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.8976 -121.3152 -128.4080 -6.5976 9.2853 1.6454

JOB |

Energies

Energy Value Units
SCF Done: -1580.99651845 Eh
Zero-point correction 0.279710 Eh
Thermal correction to Energy 0.300878 Eh
Thermal correction to Enthalpy 0.301822 Eh
Thermal correction to Gibbs Free Energy 0.223233 Eh
Sum of electronic and zero-point Energies -1580.716809 Eh
Sum of electronic and thermal Energies -1580.695641 Eh
Sum of electronic and thermal Enthalpies -1580.694696 Eh
Sum of electronic and thermal Free Energies -1580.773285 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1866 -0.1302 3.8863 3.8930

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.7279 -121.2448 -126.7204 -4.6793 9.4061 -0.1763

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