GENERAL INFO

Title: 000267958
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164784
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H11N3O4S
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: -1287.71947836 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9356 0.8329 -1.6315 5.2646

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.6284 -123.0420 -109.4266 -18.1718 10.3417 3.2077

JOB |

Energies

Energy Value Units
SCF Done: -1287.71948509 Eh
Zero-point correction 0.214388 Eh
Thermal correction to Energy 0.232455 Eh
Thermal correction to Enthalpy 0.233399 Eh
Thermal correction to Gibbs Free Energy 0.162834 Eh
Sum of electronic and zero-point Energies -1287.505097 Eh
Sum of electronic and thermal Energies -1287.487030 Eh
Sum of electronic and thermal Enthalpies -1287.486086 Eh
Sum of electronic and thermal Free Energies -1287.556651 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9929 1.1687 -1.1933 5.2648

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.6277 -123.3995 -108.3698 -19.7180 5.9732 -0.9753

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