GENERAL INFO

Title: 000246450
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151663
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H17N3O3S
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: -1368.21520661 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3929 -9.8634 -0.1309 11.7547

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.9240 -146.0132 -139.2772 10.1514 0.5591 -0.2790

JOB |

Energies

Energy Value Units
SCF Done: -1368.21522825 Eh
Zero-point correction 0.296048 Eh
Thermal correction to Energy 0.318788 Eh
Thermal correction to Enthalpy 0.319732 Eh
Thermal correction to Gibbs Free Energy 0.240477 Eh
Sum of electronic and zero-point Energies -1367.919180 Eh
Sum of electronic and thermal Energies -1367.896440 Eh
Sum of electronic and thermal Enthalpies -1367.895496 Eh
Sum of electronic and thermal Free Energies -1367.974752 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7175 9.6460 -0.0114 11.7546

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.8165 -144.0375 -139.2728 -11.5885 0.1014 0.1349

Report data Creative Commons License
This HTML file Creative Commons License