GENERAL INFO

Title: 000210574
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122171
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 20 N 2 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: -1127.18297338 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4372 -1.3720 -0.2146 1.4559

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.4498 -116.6297 -119.0381 7.2339 5.9481 -0.2841

JOB |

Energies

Energy Value Units
SCF Done: -1127.18296825 Eh
Zero-point correction 0.314343 Eh
Thermal correction to Energy 0.332605 Eh
Thermal correction to Enthalpy 0.333549 Eh
Thermal correction to Gibbs Free Energy 0.266067 Eh
Sum of electronic and zero-point Energies -1126.868625 Eh
Sum of electronic and thermal Energies -1126.850363 Eh
Sum of electronic and thermal Enthalpies -1126.849419 Eh
Sum of electronic and thermal Free Energies -1126.916901 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5048 1.3621 -0.0811 1.4549

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.4085 -115.5143 -118.8209 -9.4640 -4.2830 -0.4320

Report data Creative Commons License
This HTML file Creative Commons License