GENERAL INFO

Title: 000021261
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14488
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 17 N 1 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: -1222.00049383 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2151 -0.7120 -1.5017 2.0588

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.2343 -122.0437 -111.6087 7.0493 -1.4181 2.5831

JOB |

Energies

Energy Value Units
SCF Done: -1222.00046940 Eh
Zero-point correction 0.292494 Eh
Thermal correction to Energy 0.311930 Eh
Thermal correction to Enthalpy 0.312874 Eh
Thermal correction to Gibbs Free Energy 0.241205 Eh
Sum of electronic and zero-point Energies -1221.707975 Eh
Sum of electronic and thermal Energies -1221.688539 Eh
Sum of electronic and thermal Enthalpies -1221.687595 Eh
Sum of electronic and thermal Free Energies -1221.759265 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2347 -1.0003 -1.3074 2.0577

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.2040 -120.9976 -114.3827 4.4630 -2.7221 5.5239

Report data Creative Commons License
This HTML file Creative Commons License