GENERAL INFO

Title: 000130726
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75535
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 19 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: -1299.31370320 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5045 3.1102 -0.3694 3.1724

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.9214 -131.8971 -139.7921 6.7347 -2.8444 -1.4561

JOB |

Energies

Energy Value Units
SCF Done: -1299.31362540 Eh
Zero-point correction 0.326695 Eh
Thermal correction to Energy 0.346541 Eh
Thermal correction to Enthalpy 0.347486 Eh
Thermal correction to Gibbs Free Energy 0.276838 Eh
Sum of electronic and zero-point Energies -1298.986930 Eh
Sum of electronic and thermal Energies -1298.967084 Eh
Sum of electronic and thermal Enthalpies -1298.966140 Eh
Sum of electronic and thermal Free Energies -1299.036787 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5897 -3.1169 -0.0568 3.1727

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.8323 -131.2530 -139.9796 5.5773 2.3779 0.4967

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