GENERAL INFO

Title: 000297977
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188768
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: -1100.51748732 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.1561 0.4118 -0.1338 12.1638

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.4720 -97.7450 -101.7768 -7.2698 5.8567 -1.2506

JOB |

Energies

Energy Value Units
SCF Done: -1100.51752866 Eh
Zero-point correction 0.223879 Eh
Thermal correction to Energy 0.238917 Eh
Thermal correction to Enthalpy 0.239861 Eh
Thermal correction to Gibbs Free Energy 0.180020 Eh
Sum of electronic and zero-point Energies -1100.293650 Eh
Sum of electronic and thermal Energies -1100.278612 Eh
Sum of electronic and thermal Enthalpies -1100.277668 Eh
Sum of electronic and thermal Free Energies -1100.337509 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.1530 0.3409 0.3894 12.1641

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.2371 -97.1968 -102.0335 -7.1520 0.9595 0.0233

Report data Creative Commons License
This HTML file Creative Commons License