GENERAL INFO

Title: 000049047
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29968
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 27 N 1 O 2 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: -1304.08731914 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9389 1.6076 0.7177 1.9953

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.4903 -144.2147 -143.3406 4.5027 10.8581 -1.8653

JOB |

Energies

Energy Value Units
SCF Done: -1304.08724796 Eh
Zero-point correction 0.416347 Eh
Thermal correction to Energy 0.439037 Eh
Thermal correction to Enthalpy 0.439982 Eh
Thermal correction to Gibbs Free Energy 0.360805 Eh
Sum of electronic and zero-point Energies -1303.670901 Eh
Sum of electronic and thermal Energies -1303.648211 Eh
Sum of electronic and thermal Enthalpies -1303.647266 Eh
Sum of electronic and thermal Free Energies -1303.726443 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0665 0.2394 -1.6691 1.9951

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.5020 -142.6017 -145.1432 4.2617 12.7261 -0.3206

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