GENERAL INFO

Title: 000284831
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179605
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H19N3O3S
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: -1255.35514681 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3130 6.8978 2.6951 7.5211

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.0009 -117.9924 -119.1663 32.4333 -5.0697 -9.1981

JOB |

Energies

Energy Value Units
SCF Done: -1255.35513765 Eh
Zero-point correction 0.303215 Eh
Thermal correction to Energy 0.324921 Eh
Thermal correction to Enthalpy 0.325865 Eh
Thermal correction to Gibbs Free Energy 0.249219 Eh
Sum of electronic and zero-point Energies -1255.051923 Eh
Sum of electronic and thermal Energies -1255.030217 Eh
Sum of electronic and thermal Enthalpies -1255.029273 Eh
Sum of electronic and thermal Free Energies -1255.105918 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5180 6.2461 -3.9043 7.5208

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.2756 -112.1629 -122.9527 -33.3457 2.1005 7.3903

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