GENERAL INFO

Title: 000267758
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164959
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H15N5O5S2
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: -1872.53664566 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3670 0.5860 -0.6063 0.9197

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.1547 -171.2000 -150.4717 14.2901 4.2047 -0.0757

JOB |

Energies

Energy Value Units
SCF Done: -1872.53669392 Eh
Zero-point correction 0.275411 Eh
Thermal correction to Energy 0.298320 Eh
Thermal correction to Enthalpy 0.299264 Eh
Thermal correction to Gibbs Free Energy 0.222609 Eh
Sum of electronic and zero-point Energies -1872.261283 Eh
Sum of electronic and thermal Energies -1872.238374 Eh
Sum of electronic and thermal Enthalpies -1872.237430 Eh
Sum of electronic and thermal Free Energies -1872.314085 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1732 -0.4392 -0.7890 0.9195

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.2881 -173.2000 -151.4136 5.0841 -5.8008 -6.7026

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