GENERAL INFO

Title: 000269015
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164028
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H17N7O6S
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: -1888.80615104 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1557 6.7024 1.4303 7.1843

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.3541 -158.7382 -201.8030 -32.2289 -57.3718 -4.7486

JOB |

Energies

Energy Value Units
SCF Done: -1888.80620358 Eh
Zero-point correction 0.345121 Eh
Thermal correction to Energy 0.375042 Eh
Thermal correction to Enthalpy 0.375986 Eh
Thermal correction to Gibbs Free Energy 0.276389 Eh
Sum of electronic and zero-point Energies -1888.461082 Eh
Sum of electronic and thermal Energies -1888.431161 Eh
Sum of electronic and thermal Enthalpies -1888.430217 Eh
Sum of electronic and thermal Free Energies -1888.529815 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1814 6.5293 -2.0547 7.1842

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.8987 -157.9947 -201.4986 28.3946 -60.6181 0.6966

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