GENERAL INFO

Title: 000178949
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104266
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 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: -1260.09166570 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1694 -0.7911 1.2357 1.4770

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.3157 -125.7545 -133.7663 23.3571 -0.6167 -4.6630

JOB |

Energies

Energy Value Units
SCF Done: -1260.09169402 Eh
Zero-point correction 0.297772 Eh
Thermal correction to Energy 0.318100 Eh
Thermal correction to Enthalpy 0.319044 Eh
Thermal correction to Gibbs Free Energy 0.247469 Eh
Sum of electronic and zero-point Energies -1259.793922 Eh
Sum of electronic and thermal Energies -1259.773594 Eh
Sum of electronic and thermal Enthalpies -1259.772650 Eh
Sum of electronic and thermal Free Energies -1259.844225 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0937 0.7556 1.2653 1.4768

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.4171 -130.1549 -133.4085 21.2805 1.3896 4.4475

Report data Creative Commons License
This HTML file Creative Commons License