GENERAL INFO

Title: 000284410
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179961
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H17NO2S
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: -1107.64803946 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2020 3.3687 -3.2447 5.1696

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.1856 -109.4824 -116.8424 -6.6152 3.1144 7.2356

JOB |

Energies

Energy Value Units
SCF Done: -1107.64806854 Eh
Zero-point correction 0.273980 Eh
Thermal correction to Energy 0.290849 Eh
Thermal correction to Enthalpy 0.291793 Eh
Thermal correction to Gibbs Free Energy 0.226051 Eh
Sum of electronic and zero-point Energies -1107.374089 Eh
Sum of electronic and thermal Energies -1107.357219 Eh
Sum of electronic and thermal Enthalpies -1107.356275 Eh
Sum of electronic and thermal Free Energies -1107.422017 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2064 2.5727 -3.9035 5.1695

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.8160 -113.2644 -113.4259 2.8077 -5.5285 7.2878

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