GENERAL INFO

Title: 000194975
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118807
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 21 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: -1372.71482980 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5677 -2.7820 1.2479 3.1014

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.0751 -148.8335 -152.7718 -4.9256 -3.1220 6.1275

JOB |

Energies

Energy Value Units
SCF Done: -1372.71483956 Eh
Zero-point correction 0.361527 Eh
Thermal correction to Energy 0.383553 Eh
Thermal correction to Enthalpy 0.384498 Eh
Thermal correction to Gibbs Free Energy 0.307411 Eh
Sum of electronic and zero-point Energies -1372.353312 Eh
Sum of electronic and thermal Energies -1372.331286 Eh
Sum of electronic and thermal Enthalpies -1372.330342 Eh
Sum of electronic and thermal Free Energies -1372.407429 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5278 2.8699 -1.0503 3.1013

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.4473 -149.0151 -151.0293 5.0265 5.4377 6.5732

Report data Creative Commons License
This HTML file Creative Commons License