GENERAL INFO

Title: 000285585
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179167
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H13N3O3S
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: -1175.67064964 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.9136 3.4373 -0.0217 8.6279

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.6464 -108.0730 -107.1777 18.8176 -0.0689 -0.0363

JOB |

Energies

Energy Value Units
SCF Done: -1175.67065068 Eh
Zero-point correction 0.222874 Eh
Thermal correction to Energy 0.240953 Eh
Thermal correction to Enthalpy 0.241897 Eh
Thermal correction to Gibbs Free Energy 0.172432 Eh
Sum of electronic and zero-point Energies -1175.447777 Eh
Sum of electronic and thermal Energies -1175.429697 Eh
Sum of electronic and thermal Enthalpies -1175.428753 Eh
Sum of electronic and thermal Free Energies -1175.498219 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.9239 -3.4135 0.0033 8.6279

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.6374 -108.9645 -107.1782 18.1996 -0.0372 0.0267

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