GENERAL INFO

Title: 000028067
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18116
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 19 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: -1108.98395907 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8342 -5.9222 -0.3173 6.2079

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.4516 -120.1545 -100.5677 9.7727 11.2920 -4.6521

JOB |

Energies

Energy Value Units
SCF Done: -1108.98395967 Eh
Zero-point correction 0.295884 Eh
Thermal correction to Energy 0.314657 Eh
Thermal correction to Enthalpy 0.315601 Eh
Thermal correction to Gibbs Free Energy 0.247904 Eh
Sum of electronic and zero-point Energies -1108.688075 Eh
Sum of electronic and thermal Energies -1108.669303 Eh
Sum of electronic and thermal Enthalpies -1108.668358 Eh
Sum of electronic and thermal Free Energies -1108.736056 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8195 5.5252 0.2496 6.2081

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.4500 -116.5181 -102.4331 -11.5995 -10.9018 -2.7097

Report data Creative Commons License
This HTML file Creative Commons License