GENERAL INFO

Title: 000185252
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111206
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: -1151.65451654 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8593 -1.9915 0.8192 2.3185

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.7379 -114.8568 -126.4136 -1.6937 -1.4995 -2.8654

JOB |

Energies

Energy Value Units
SCF Done: -1151.65449867 Eh
Zero-point correction 0.376612 Eh
Thermal correction to Energy 0.398856 Eh
Thermal correction to Enthalpy 0.399800 Eh
Thermal correction to Gibbs Free Energy 0.319445 Eh
Sum of electronic and zero-point Energies -1151.277887 Eh
Sum of electronic and thermal Energies -1151.255643 Eh
Sum of electronic and thermal Enthalpies -1151.254698 Eh
Sum of electronic and thermal Free Energies -1151.335054 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8824 -2.1422 0.0858 2.3184

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.0189 -115.0109 -126.2309 -0.4749 -1.9426 -3.0558

Report data Creative Commons License
This HTML file Creative Commons License