GENERAL INFO

Title: 000228794
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142089
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H15N3O2S
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: -1139.94209667 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5027 -7.9283 -0.5917 8.0911

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.1540 -117.8863 -99.1448 -19.4271 3.0533 -3.3882

JOB |

Energies

Energy Value Units
SCF Done: -1139.94211213 Eh
Zero-point correction 0.253185 Eh
Thermal correction to Energy 0.270579 Eh
Thermal correction to Enthalpy 0.271523 Eh
Thermal correction to Gibbs Free Energy 0.205321 Eh
Sum of electronic and zero-point Energies -1139.688927 Eh
Sum of electronic and thermal Energies -1139.671533 Eh
Sum of electronic and thermal Enthalpies -1139.670589 Eh
Sum of electronic and thermal Free Energies -1139.736791 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4317 5.9318 -5.3130 8.0910

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.1433 -110.3018 -108.3546 15.2139 -18.5669 9.8008

Report data Creative Commons License
This HTML file Creative Commons License