GENERAL INFO

Title: 000227581
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143082
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H20N6O7S2
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: -2308.69197227 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8124 1.8571 1.2856 4.4312

Quadrupole moment

XX YY ZZ XY XZ YZ
-244.4058 -175.1173 -208.5786 41.6106 -12.1235 12.3745

JOB |

Energies

Energy Value Units
SCF Done: -2308.69180349 Eh
Zero-point correction 0.371915 Eh
Thermal correction to Energy 0.406076 Eh
Thermal correction to Enthalpy 0.407020 Eh
Thermal correction to Gibbs Free Energy 0.303141 Eh
Sum of electronic and zero-point Energies -2308.319889 Eh
Sum of electronic and thermal Energies -2308.285727 Eh
Sum of electronic and thermal Enthalpies -2308.284783 Eh
Sum of electronic and thermal Free Energies -2308.388662 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2965 -0.3780 1.0143 4.4308

Quadrupole moment

XX YY ZZ XY XZ YZ
-213.4811 -210.5285 -202.4987 56.2296 -5.6973 -9.9575

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