GENERAL INFO

Title: 000215983
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127084
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H17N3O2S
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: -1217.22895288 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7564 -0.2087 -0.9299 3.8755

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.2485 -129.6676 -101.4727 -10.7805 -4.4033 1.0639

JOB |

Energies

Energy Value Units
SCF Done: -1217.22891946 Eh
Zero-point correction 0.284981 Eh
Thermal correction to Energy 0.304028 Eh
Thermal correction to Enthalpy 0.304972 Eh
Thermal correction to Gibbs Free Energy 0.236030 Eh
Sum of electronic and zero-point Energies -1216.943939 Eh
Sum of electronic and thermal Energies -1216.924892 Eh
Sum of electronic and thermal Enthalpies -1216.923947 Eh
Sum of electronic and thermal Free Energies -1216.992889 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6049 1.0267 0.9867 3.8760

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.1184 -119.4630 -110.5396 9.8000 -4.0674 13.2815

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