GENERAL INFO

Title: 000281347
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175917
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H16N4O5S
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: -1648.72083824 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5666 0.4937 -2.4932 2.6040

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.5193 -178.2119 -155.8398 48.0974 22.4433 -7.5917

JOB |

Energies

Energy Value Units
SCF Done: -1648.72081173 Eh
Zero-point correction 0.308889 Eh
Thermal correction to Energy 0.334722 Eh
Thermal correction to Enthalpy 0.335666 Eh
Thermal correction to Gibbs Free Energy 0.247298 Eh
Sum of electronic and zero-point Energies -1648.411923 Eh
Sum of electronic and thermal Energies -1648.386090 Eh
Sum of electronic and thermal Enthalpies -1648.385145 Eh
Sum of electronic and thermal Free Energies -1648.473513 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5318 -0.7033 -2.4501 2.6039

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.1029 -178.0577 -156.4242 53.6415 -1.9152 4.7860

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