GENERAL INFO

Title: 000126014
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65699
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 24 N 2 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: -1356.80217710 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7621 -7.3768 2.3298 7.7734

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.9625 -168.0685 -142.5578 -9.7588 -0.3984 7.3178

JOB |

Energies

Energy Value Units
SCF Done: -1356.80215855 Eh
Zero-point correction 0.385445 Eh
Thermal correction to Energy 0.407946 Eh
Thermal correction to Enthalpy 0.408890 Eh
Thermal correction to Gibbs Free Energy 0.331488 Eh
Sum of electronic and zero-point Energies -1356.416714 Eh
Sum of electronic and thermal Energies -1356.394213 Eh
Sum of electronic and thermal Enthalpies -1356.393269 Eh
Sum of electronic and thermal Free Energies -1356.470671 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5260 7.2104 -2.8569 7.7736

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.4796 -164.1332 -143.7239 12.4988 -1.0851 8.6183

Report data Creative Commons License
This HTML file Creative Commons License