GENERAL INFO

Title: 000183305
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113420
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: -1181.25304595 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2628 4.7532 4.6749 8.4938

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.4497 -125.1393 -118.5954 -20.3165 -18.7682 -8.5219

JOB |

Energies

Energy Value Units
SCF Done: -1181.25305071 Eh
Zero-point correction 0.308745 Eh
Thermal correction to Energy 0.328368 Eh
Thermal correction to Enthalpy 0.329312 Eh
Thermal correction to Gibbs Free Energy 0.256751 Eh
Sum of electronic and zero-point Energies -1180.944306 Eh
Sum of electronic and thermal Energies -1180.924683 Eh
Sum of electronic and thermal Enthalpies -1180.923739 Eh
Sum of electronic and thermal Free Energies -1180.996300 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4682 4.6894 4.5014 8.4944

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.1012 -122.8701 -118.9901 -21.8120 -18.6596 -7.3389

Report data Creative Commons License
This HTML file Creative Commons License