GENERAL INFO

Title: 000277879
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177437
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: -1239.32790598 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9420 1.3675 0.0372 2.3755

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.7585 -125.4595 -115.6728 -6.1143 -16.3010 -2.8067

JOB |

Energies

Energy Value Units
SCF Done: -1239.32786192 Eh
Zero-point correction 0.308053 Eh
Thermal correction to Energy 0.330015 Eh
Thermal correction to Enthalpy 0.330960 Eh
Thermal correction to Gibbs Free Energy 0.254369 Eh
Sum of electronic and zero-point Energies -1239.019809 Eh
Sum of electronic and thermal Energies -1238.997846 Eh
Sum of electronic and thermal Enthalpies -1238.996902 Eh
Sum of electronic and thermal Free Energies -1239.073493 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8647 -0.9160 -1.1518 2.3755

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5962 -125.7125 -122.4651 -14.0470 0.2098 -4.8373

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