GENERAL INFO

Title: 000063682
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40479
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 19 N 3 O 1 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: -1181.32040833 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2667 1.5992 -0.1570 3.6405

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.9135 -110.0692 -125.1393 -8.0417 -1.7241 -0.6449

JOB |

Energies

Energy Value Units
SCF Done: -1181.32038415 Eh
Zero-point correction 0.309341 Eh
Thermal correction to Energy 0.328590 Eh
Thermal correction to Enthalpy 0.329535 Eh
Thermal correction to Gibbs Free Energy 0.260700 Eh
Sum of electronic and zero-point Energies -1181.011043 Eh
Sum of electronic and thermal Energies -1180.991794 Eh
Sum of electronic and thermal Enthalpies -1180.990850 Eh
Sum of electronic and thermal Free Energies -1181.059684 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4833 0.9450 0.4769 3.6406

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.7099 -106.6402 -124.6575 5.0309 -2.4268 -0.2198

Report data Creative Commons License
This HTML file Creative Commons License