GENERAL INFO

Title: 000257703
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161646
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H19N5O5S
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: -1705.27676688 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1816 -3.2539 4.5868 5.7465

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.5531 -162.3096 -186.4089 5.1158 -14.2489 7.4340

JOB |

Energies

Energy Value Units
SCF Done: -1705.27682605 Eh
Zero-point correction 0.351181 Eh
Thermal correction to Energy 0.378135 Eh
Thermal correction to Enthalpy 0.379079 Eh
Thermal correction to Gibbs Free Energy 0.290028 Eh
Sum of electronic and zero-point Energies -1704.925645 Eh
Sum of electronic and thermal Energies -1704.898691 Eh
Sum of electronic and thermal Enthalpies -1704.897747 Eh
Sum of electronic and thermal Free Energies -1704.986798 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3771 -3.2089 -4.5640 5.7466

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.5391 -160.7799 -186.4219 -4.8912 -11.4228 -5.6188

Report data Creative Commons License
This HTML file Creative Commons License