GENERAL INFO

Title: 000210731
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126914
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H24N2S
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: -1092.47245916 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3407 0.7564 -0.7575 1.1235

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.0844 -116.4506 -112.6276 2.8117 1.8225 1.6280

JOB |

Energies

Energy Value Units
SCF Done: -1092.47244346 Eh
Zero-point correction 0.364808 Eh
Thermal correction to Energy 0.382217 Eh
Thermal correction to Enthalpy 0.383161 Eh
Thermal correction to Gibbs Free Energy 0.319455 Eh
Sum of electronic and zero-point Energies -1092.107636 Eh
Sum of electronic and thermal Energies -1092.090226 Eh
Sum of electronic and thermal Enthalpies -1092.089282 Eh
Sum of electronic and thermal Free Energies -1092.152988 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5964 0.6081 0.7320 1.1231

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.3314 -118.1959 -112.3867 -2.0256 2.1910 -0.7303

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