GENERAL INFO

Title: 000276417
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191869
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H17N5O5S
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: -1704.02568229 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8422 -2.0129 -3.9063 4.7649

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.6651 -126.4839 -180.5495 16.4350 5.8033 -6.7197

JOB |

Energies

Energy Value Units
SCF Done: -1704.02568465 Eh
Zero-point correction 0.329284 Eh
Thermal correction to Energy 0.354959 Eh
Thermal correction to Enthalpy 0.355903 Eh
Thermal correction to Gibbs Free Energy 0.269462 Eh
Sum of electronic and zero-point Energies -1703.696401 Eh
Sum of electronic and thermal Energies -1703.670726 Eh
Sum of electronic and thermal Enthalpies -1703.669781 Eh
Sum of electronic and thermal Free Energies -1703.756223 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2166 1.6135 3.8968 4.7646

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.2699 -122.6335 -179.9327 -1.2903 -5.8211 -5.7093

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