GENERAL INFO

Title: 000292269
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181246
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H17N5O3S
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: -1363.60437531 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1008 0.1609 2.2958 4.7025

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.8487 -127.4010 -138.2960 -8.0034 4.0598 1.8003

JOB |

Energies

Energy Value Units
SCF Done: -1363.60433722 Eh
Zero-point correction 0.294931 Eh
Thermal correction to Energy 0.315467 Eh
Thermal correction to Enthalpy 0.316411 Eh
Thermal correction to Gibbs Free Energy 0.242421 Eh
Sum of electronic and zero-point Energies -1363.309406 Eh
Sum of electronic and thermal Energies -1363.288870 Eh
Sum of electronic and thermal Enthalpies -1363.287926 Eh
Sum of electronic and thermal Free Energies -1363.361917 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0056 2.2358 -1.0360 4.7028

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.5212 -133.7416 -130.8867 -1.3095 9.2333 5.2091

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