GENERAL INFO

Title: 000290475
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182607
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H20N2O3S
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: -1315.61690187 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3559 -0.3043 2.9040 6.9945

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.5840 -131.4853 -122.8171 8.6177 -5.1061 -4.7627

JOB |

Energies

Energy Value Units
SCF Done: -1315.61677909 Eh
Zero-point correction 0.331663 Eh
Thermal correction to Energy 0.351880 Eh
Thermal correction to Enthalpy 0.352824 Eh
Thermal correction to Gibbs Free Energy 0.280401 Eh
Sum of electronic and zero-point Energies -1315.285116 Eh
Sum of electronic and thermal Energies -1315.264899 Eh
Sum of electronic and thermal Enthalpies -1315.263955 Eh
Sum of electronic and thermal Free Energies -1315.336378 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4384 2.2747 1.5153 6.9945

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.0198 -122.4358 -132.5968 10.2117 -2.9728 3.1521

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