GENERAL INFO

Title: 000211131
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126557
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H22N2O2S
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: -1241.41426151 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9836 1.4277 3.5194 5.5039

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.9168 -121.7824 -132.2765 5.1357 17.7083 -5.7657

JOB |

Energies

Energy Value Units
SCF Done: -1241.41423340 Eh
Zero-point correction 0.345044 Eh
Thermal correction to Energy 0.366328 Eh
Thermal correction to Enthalpy 0.367272 Eh
Thermal correction to Gibbs Free Energy 0.291065 Eh
Sum of electronic and zero-point Energies -1241.069190 Eh
Sum of electronic and thermal Energies -1241.047906 Eh
Sum of electronic and thermal Enthalpies -1241.046962 Eh
Sum of electronic and thermal Free Energies -1241.123168 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9808 2.0115 3.2248 5.5039

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.8949 -123.4346 -130.1190 6.9959 15.8066 -6.7519

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