GENERAL INFO

Title: 000262189
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168639
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: -1239.25166855 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5276 -3.5466 3.3105 4.8802

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.9094 -130.8317 -117.1906 18.8638 7.8770 5.6516

JOB |

Energies

Energy Value Units
SCF Done: -1239.25158332 Eh
Zero-point correction 0.317643 Eh
Thermal correction to Energy 0.336038 Eh
Thermal correction to Enthalpy 0.336982 Eh
Thermal correction to Gibbs Free Energy 0.270473 Eh
Sum of electronic and zero-point Energies -1238.933940 Eh
Sum of electronic and thermal Energies -1238.915545 Eh
Sum of electronic and thermal Enthalpies -1238.914601 Eh
Sum of electronic and thermal Free Energies -1238.981111 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1144 1.3916 -4.6761 4.8801

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.6824 -115.5287 -125.1175 -20.3298 4.2066 5.0931

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