GENERAL INFO

Title: 000256024
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192597
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H13N5O5S
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: -1473.30866742 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1334 4.2834 -0.5773 5.3384

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.7014 -145.3604 -140.8108 1.6199 -18.5664 -5.8299

JOB |

Energies

Energy Value Units
SCF Done: -1473.30851349 Eh
Zero-point correction 0.251705 Eh
Thermal correction to Energy 0.271954 Eh
Thermal correction to Enthalpy 0.272898 Eh
Thermal correction to Gibbs Free Energy 0.200446 Eh
Sum of electronic and zero-point Energies -1473.056808 Eh
Sum of electronic and thermal Energies -1473.036560 Eh
Sum of electronic and thermal Enthalpies -1473.035616 Eh
Sum of electronic and thermal Free Energies -1473.108067 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8651 4.8881 1.0657 5.3393

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.0868 -141.0932 -141.0883 9.6587 -18.3916 0.8939

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