GENERAL INFO

Title: 000289321
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183513
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H15N3O4S
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: -1328.06687495 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.7544 -0.2686 0.7480 8.7904

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.2952 -118.8296 -153.9698 -8.7406 -11.6665 8.9653

JOB |

Energies

Energy Value Units
SCF Done: -1328.06687345 Eh
Zero-point correction 0.260759 Eh
Thermal correction to Energy 0.282696 Eh
Thermal correction to Enthalpy 0.283640 Eh
Thermal correction to Gibbs Free Energy 0.207317 Eh
Sum of electronic and zero-point Energies -1327.806114 Eh
Sum of electronic and thermal Energies -1327.784178 Eh
Sum of electronic and thermal Enthalpies -1327.783234 Eh
Sum of electronic and thermal Free Energies -1327.859557 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.7828 0.3087 0.2367 8.7914

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.9586 -129.8922 -143.7181 -4.8669 10.9653 -18.8678

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