GENERAL INFO

Title: 000238850
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145187
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H17N5O3S
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: -1553.86300058 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.5194 2.7403 -0.5299 10.8834

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.1037 -163.0292 -153.4569 15.1425 11.4823 -0.0616

JOB |

Energies

Energy Value Units
SCF Done: -1553.86294700 Eh
Zero-point correction 0.324775 Eh
Thermal correction to Energy 0.346547 Eh
Thermal correction to Enthalpy 0.347491 Eh
Thermal correction to Gibbs Free Energy 0.268795 Eh
Sum of electronic and zero-point Energies -1553.538172 Eh
Sum of electronic and thermal Energies -1553.516400 Eh
Sum of electronic and thermal Enthalpies -1553.515456 Eh
Sum of electronic and thermal Free Energies -1553.594152 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.5120 2.6037 1.0659 10.8820

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.0483 -162.6018 -153.8339 -16.9694 8.0809 -1.7897

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