GENERAL INFO

Title: 000274129
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170107
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H17N3O2S
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: -1179.00065351 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.3229 0.0079 -4.6691 8.6848

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.5023 -117.2047 -117.9366 14.5301 10.7751 0.5392

JOB |

Energies

Energy Value Units
SCF Done: -1179.00058990 Eh
Zero-point correction 0.276525 Eh
Thermal correction to Energy 0.295901 Eh
Thermal correction to Enthalpy 0.296845 Eh
Thermal correction to Gibbs Free Energy 0.226922 Eh
Sum of electronic and zero-point Energies -1178.724064 Eh
Sum of electronic and thermal Energies -1178.704689 Eh
Sum of electronic and thermal Enthalpies -1178.703745 Eh
Sum of electronic and thermal Free Energies -1178.773668 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9889 -1.9789 4.7608 8.6848

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.2202 -118.2322 -121.1966 -7.6622 -14.0860 0.0513

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