GENERAL INFO

Title: 000236995
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144874
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H22N4O4S
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: -1539.19112184 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6334 3.4727 -1.0876 5.8916

Quadrupole moment

XX YY ZZ XY XZ YZ
-215.9999 -147.1596 -163.9921 -1.9185 17.7989 1.4351

JOB |

Energies

Energy Value Units
SCF Done: -1539.19107018 Eh
Zero-point correction 0.367255 Eh
Thermal correction to Energy 0.392222 Eh
Thermal correction to Enthalpy 0.393166 Eh
Thermal correction to Gibbs Free Energy 0.308787 Eh
Sum of electronic and zero-point Energies -1538.823815 Eh
Sum of electronic and thermal Energies -1538.798849 Eh
Sum of electronic and thermal Enthalpies -1538.797904 Eh
Sum of electronic and thermal Free Energies -1538.882283 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6694 3.0384 -1.9178 5.8918

Quadrupole moment

XX YY ZZ XY XZ YZ
-219.5553 -148.1035 -163.7011 3.1307 16.6720 -2.1047

Report data Creative Commons License
This HTML file Creative Commons License