GENERAL INFO

Title: 000242362
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146103
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H13N3O2S
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: -1100.60170754 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8845 -3.2174 1.7626 3.7736

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.2025 -107.1998 -101.0459 11.7174 -2.6528 -1.6875

JOB |

Energies

Energy Value Units
SCF Done: -1100.60168174 Eh
Zero-point correction 0.221005 Eh
Thermal correction to Energy 0.237897 Eh
Thermal correction to Enthalpy 0.238841 Eh
Thermal correction to Gibbs Free Energy 0.174629 Eh
Sum of electronic and zero-point Energies -1100.380676 Eh
Sum of electronic and thermal Energies -1100.363785 Eh
Sum of electronic and thermal Enthalpies -1100.362841 Eh
Sum of electronic and thermal Free Energies -1100.427053 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4266 3.2919 1.1723 3.7744

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.0125 -100.5591 -101.4871 14.3187 -0.8384 3.1565

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