GENERAL INFO

Title: 000265487
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166602
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H22N2O3S
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: -1316.64757125 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3601 -3.9745 -2.4002 4.8381

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.7451 -127.4420 -146.9877 -5.0728 -20.0934 1.2842

JOB |

Energies

Energy Value Units
SCF Done: -1316.64721649 Eh
Zero-point correction 0.352671 Eh
Thermal correction to Energy 0.373255 Eh
Thermal correction to Enthalpy 0.374200 Eh
Thermal correction to Gibbs Free Energy 0.301026 Eh
Sum of electronic and zero-point Energies -1316.294545 Eh
Sum of electronic and thermal Energies -1316.273961 Eh
Sum of electronic and thermal Enthalpies -1316.273017 Eh
Sum of electronic and thermal Free Energies -1316.346191 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3548 4.0604 -1.1726 4.8381

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.7737 -121.8405 -147.2925 -8.4915 17.3935 0.2169

Report data Creative Commons License
This HTML file Creative Commons License