GENERAL INFO

Title: 000227833
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142864
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H13N3O4S
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: -1288.87601769 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0779 -2.9538 4.1559 5.5058

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.9231 -141.7424 -119.5081 -2.3544 8.2328 -0.5666

JOB |

Energies

Energy Value Units
SCF Done: -1288.87595301 Eh
Zero-point correction 0.236747 Eh
Thermal correction to Energy 0.255412 Eh
Thermal correction to Enthalpy 0.256356 Eh
Thermal correction to Gibbs Free Energy 0.187400 Eh
Sum of electronic and zero-point Energies -1288.639206 Eh
Sum of electronic and thermal Energies -1288.620541 Eh
Sum of electronic and thermal Enthalpies -1288.619597 Eh
Sum of electronic and thermal Free Energies -1288.688553 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1297 2.3962 -4.4760 5.5057

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.6881 -138.9713 -121.7955 4.9602 -8.3731 1.9269

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