GENERAL INFO

Title: 000241893
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146928
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H18N6O6S
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: -1834.59812315 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4421 -4.2126 -5.9914 8.5659

Quadrupole moment

XX YY ZZ XY XZ YZ
-210.7372 -176.4368 -201.6504 0.9835 9.6945 -1.6459

JOB |

Energies

Energy Value Units
SCF Done: -1834.59807527 Eh
Zero-point correction 0.352842 Eh
Thermal correction to Energy 0.380003 Eh
Thermal correction to Enthalpy 0.380947 Eh
Thermal correction to Gibbs Free Energy 0.290963 Eh
Sum of electronic and zero-point Energies -1834.245233 Eh
Sum of electronic and thermal Energies -1834.218072 Eh
Sum of electronic and thermal Enthalpies -1834.217128 Eh
Sum of electronic and thermal Free Energies -1834.307113 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2239 -5.4541 5.0790 8.5665

Quadrupole moment

XX YY ZZ XY XZ YZ
-212.1630 -199.7367 -177.0986 9.7030 -4.8705 4.1045

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