GENERAL INFO

Title: 000210815
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126841
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H21NS
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: -1036.02671254 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3004 0.1857 -2.0179 2.0486

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.5976 -104.1333 -110.9311 -3.2487 0.6373 -0.0686

JOB |

Energies

Energy Value Units
SCF Done: -1036.02683468 Eh
Zero-point correction 0.327668 Eh
Thermal correction to Energy 0.343048 Eh
Thermal correction to Enthalpy 0.343992 Eh
Thermal correction to Gibbs Free Energy 0.285270 Eh
Sum of electronic and zero-point Energies -1035.699167 Eh
Sum of electronic and thermal Energies -1035.683786 Eh
Sum of electronic and thermal Enthalpies -1035.682842 Eh
Sum of electronic and thermal Free Energies -1035.741565 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3361 -0.0698 2.0193 2.0482

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.6723 -104.1679 -110.5204 3.1072 0.8755 0.6548

Report data Creative Commons License
This HTML file Creative Commons License