GENERAL INFO

Title: 000056039
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36737
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 25 N 3 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: -1261.97591374 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8861 3.4990 -0.1521 5.2314

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.3375 -134.9330 -145.5413 -14.8492 0.6278 -0.3945

JOB |

Energies

Energy Value Units
SCF Done: -1261.97591926 Eh
Zero-point correction 0.392501 Eh
Thermal correction to Energy 0.415296 Eh
Thermal correction to Enthalpy 0.416240 Eh
Thermal correction to Gibbs Free Energy 0.335080 Eh
Sum of electronic and zero-point Energies -1261.583418 Eh
Sum of electronic and thermal Energies -1261.560623 Eh
Sum of electronic and thermal Enthalpies -1261.559679 Eh
Sum of electronic and thermal Free Energies -1261.640840 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8710 3.5187 0.0364 5.2314

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.3807 -134.2982 -145.5614 14.2604 0.0681 -0.1004

Report data Creative Commons License
This HTML file Creative Commons License