GENERAL INFO

Title: 000189756
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116851
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 22 N 6 O 8 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: -1949.33615073 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9460 -0.4816 0.3967 3.0113

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.5718 -199.1110 -188.0165 13.2863 -10.1392 -1.0396

JOB |

Energies

Energy Value Units
SCF Done: -1949.33603346 Eh
Zero-point correction 0.398338 Eh
Thermal correction to Energy 0.429666 Eh
Thermal correction to Enthalpy 0.430610 Eh
Thermal correction to Gibbs Free Energy 0.331817 Eh
Sum of electronic and zero-point Energies -1948.937695 Eh
Sum of electronic and thermal Energies -1948.906368 Eh
Sum of electronic and thermal Enthalpies -1948.905424 Eh
Sum of electronic and thermal Free Energies -1949.004216 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9078 0.7811 -0.0495 3.0113

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.7354 -194.0743 -194.5776 -16.1815 -1.4645 -4.7432

Report data Creative Commons License
This HTML file Creative Commons License