GENERAL INFO

Title: 000185221
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111280
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 25 N 1 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: -1151.65513225 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7242 -1.4932 -1.2833 2.0978

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.7366 -115.5232 -129.1254 -1.2053 3.8691 0.9869

JOB |

Energies

Energy Value Units
SCF Done: -1151.65510468 Eh
Zero-point correction 0.375936 Eh
Thermal correction to Energy 0.397676 Eh
Thermal correction to Enthalpy 0.398620 Eh
Thermal correction to Gibbs Free Energy 0.323282 Eh
Sum of electronic and zero-point Energies -1151.279169 Eh
Sum of electronic and thermal Energies -1151.257429 Eh
Sum of electronic and thermal Enthalpies -1151.256485 Eh
Sum of electronic and thermal Free Energies -1151.331822 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7393 1.8060 -0.7689 2.0975

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.6892 -116.2906 -128.9170 -0.8621 -3.3472 3.4639

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