GENERAL INFO

Title: 000053836
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35108
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 27 N 5 O 1 S 1
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: -1333.51895602 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.9463 1.5778 1.3939 8.2205

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.2228 -142.8369 -139.9932 3.7348 3.4734 -2.8288

JOB |

Energies

Energy Value Units
SCF Done: -1333.51900141 Eh
Zero-point correction 0.412861 Eh
Thermal correction to Energy 0.438240 Eh
Thermal correction to Enthalpy 0.439184 Eh
Thermal correction to Gibbs Free Energy 0.355367 Eh
Sum of electronic and zero-point Energies -1333.106140 Eh
Sum of electronic and thermal Energies -1333.080761 Eh
Sum of electronic and thermal Enthalpies -1333.079817 Eh
Sum of electronic and thermal Free Energies -1333.163635 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.5946 3.0919 -0.5859 8.2208

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.2147 -145.4077 -139.1139 -6.0430 1.5247 2.5534

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