GENERAL INFO

Title: 000155794
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95821
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 19 N 3 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: -1370.60595120 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4862 0.8806 -1.4398 1.7564

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.9454 -141.4025 -139.6754 -19.2518 -19.7689 10.0318

JOB |

Energies

Energy Value Units
SCF Done: -1370.60590931 Eh
Zero-point correction 0.328971 Eh
Thermal correction to Energy 0.352138 Eh
Thermal correction to Enthalpy 0.353082 Eh
Thermal correction to Gibbs Free Energy 0.273220 Eh
Sum of electronic and zero-point Energies -1370.276938 Eh
Sum of electronic and thermal Energies -1370.253771 Eh
Sum of electronic and thermal Enthalpies -1370.252827 Eh
Sum of electronic and thermal Free Energies -1370.332690 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5858 0.6815 -1.5090 1.7563

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.5643 -136.7028 -143.6211 -23.0160 -15.7703 9.7192

Report data Creative Commons License
This HTML file Creative Commons License