GENERAL INFO

Title: 000276790
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174520
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H14N8O2S
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: -1412.61865533 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.5469 -4.9182 -1.1663 10.8024

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.3396 -109.5700 -137.4056 -14.0841 -18.1630 -15.2636

JOB |

Energies

Energy Value Units
SCF Done: -1412.61858963 Eh
Zero-point correction 0.264250 Eh
Thermal correction to Energy 0.286394 Eh
Thermal correction to Enthalpy 0.287338 Eh
Thermal correction to Gibbs Free Energy 0.211393 Eh
Sum of electronic and zero-point Energies -1412.354339 Eh
Sum of electronic and thermal Energies -1412.332196 Eh
Sum of electronic and thermal Enthalpies -1412.331252 Eh
Sum of electronic and thermal Free Energies -1412.407196 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.6862 -3.8152 2.8840 10.8025

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.6068 -102.2120 -145.6631 5.7694 -19.8244 5.4562

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