GENERAL INFO

Title: 000112690
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87948
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 19 N 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1089.33861096 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0580 -1.7804 -0.0600 2.7219

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.4337 -88.9451 -115.4007 2.3741 -1.3577 -3.8659

JOB |

Energies

Energy Value Units
SCF Done: -1089.33850959 Eh
Zero-point correction 0.310794 Eh
Thermal correction to Energy 0.325924 Eh
Thermal correction to Enthalpy 0.326869 Eh
Thermal correction to Gibbs Free Energy 0.268155 Eh
Sum of electronic and zero-point Energies -1089.027716 Eh
Sum of electronic and thermal Energies -1089.012585 Eh
Sum of electronic and thermal Enthalpies -1089.011641 Eh
Sum of electronic and thermal Free Energies -1089.070354 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9221 2.0932 -0.4968 2.8849

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.8379 -87.9297 -115.8191 3.8516 3.2733 -0.2131

Report data Creative Commons License
This HTML file Creative Commons License