GENERAL INFO

Title: 000001079
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8888
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 23 N 6 O 5 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1686.15124373 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0478 -5.9666 1.4404 6.1381

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.5314 -119.6865 -141.8556 0.8419 -15.4267 -6.4032

JOB |

Energies

Energy Value Units
SCF Done: -1686.15129656 Eh
Zero-point correction 0.392124 Eh
Thermal correction to Energy 0.420476 Eh
Thermal correction to Enthalpy 0.421420 Eh
Thermal correction to Gibbs Free Energy 0.330191 Eh
Sum of electronic and zero-point Energies -1685.759173 Eh
Sum of electronic and thermal Energies -1685.730820 Eh
Sum of electronic and thermal Enthalpies -1685.729876 Eh
Sum of electronic and thermal Free Energies -1685.821105 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5335 -4.3625 1.9203 5.0071

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.8239 -125.5570 -133.3128 -5.1869 -17.7673 -8.1229

Report data Creative Commons License
This HTML file Creative Commons License