GENERAL INFO

Title: 000247643
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149914
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H19N5O7S
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: -1855.56253755 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.4114 -2.7816 3.6601 8.7214

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.0166 -200.9320 -183.6859 17.6988 -27.0870 18.4473

JOB |

Energies

Energy Value Units
SCF Done: -1855.56252326 Eh
Zero-point correction 0.360060 Eh
Thermal correction to Energy 0.388091 Eh
Thermal correction to Enthalpy 0.389036 Eh
Thermal correction to Gibbs Free Energy 0.303244 Eh
Sum of electronic and zero-point Energies -1855.202463 Eh
Sum of electronic and thermal Energies -1855.174432 Eh
Sum of electronic and thermal Enthalpies -1855.173488 Eh
Sum of electronic and thermal Free Energies -1855.259279 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5927 5.6770 0.6048 8.7211

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.8764 -221.8654 -173.5870 24.8781 6.8518 8.4163

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