GENERAL INFO

Title: 000266482
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165858
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H15N5O3S
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: -1324.42573760 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3526 -4.4166 -1.2458 5.1568

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.6598 -134.4331 -124.3514 1.7527 6.8244 3.1936

JOB |

Energies

Energy Value Units
SCF Done: -1324.42567648 Eh
Zero-point correction 0.267885 Eh
Thermal correction to Energy 0.286987 Eh
Thermal correction to Enthalpy 0.287932 Eh
Thermal correction to Gibbs Free Energy 0.219198 Eh
Sum of electronic and zero-point Energies -1324.157792 Eh
Sum of electronic and thermal Energies -1324.138689 Eh
Sum of electronic and thermal Enthalpies -1324.137745 Eh
Sum of electronic and thermal Free Energies -1324.206479 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0194 4.7109 0.5672 5.1567

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.5426 -131.6705 -125.7051 -4.0376 -5.7608 4.7500

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