GENERAL INFO

Title: 000230714
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140578
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H10N4O6S3
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: -2097.36728689 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6535 0.1253 -2.9544 3.3880

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.4241 -143.2487 -133.4812 -1.2198 16.6993 -29.2212

JOB |

Energies

Energy Value Units
SCF Done: -2097.36731067 Eh
Zero-point correction 0.182897 Eh
Thermal correction to Energy 0.205563 Eh
Thermal correction to Enthalpy 0.206508 Eh
Thermal correction to Gibbs Free Energy 0.130559 Eh
Sum of electronic and zero-point Energies -2097.184414 Eh
Sum of electronic and thermal Energies -2097.161747 Eh
Sum of electronic and thermal Enthalpies -2097.160803 Eh
Sum of electronic and thermal Free Energies -2097.236752 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5524 0.3807 2.9871 3.3878

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.1702 -142.1183 -135.9548 1.7164 19.8803 27.3659

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