GENERAL INFO

Title: 000268888
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164093
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H12N4O4S
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: -1419.01414090 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.0763 0.1850 -0.0022 10.0780

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.2969 -142.9953 -136.0236 -2.9261 0.5130 0.2312

JOB |

Energies

Energy Value Units
SCF Done: -1419.01412132 Eh
Zero-point correction 0.240739 Eh
Thermal correction to Energy 0.260806 Eh
Thermal correction to Enthalpy 0.261750 Eh
Thermal correction to Gibbs Free Energy 0.189589 Eh
Sum of electronic and zero-point Energies -1418.773382 Eh
Sum of electronic and thermal Energies -1418.753315 Eh
Sum of electronic and thermal Enthalpies -1418.752371 Eh
Sum of electronic and thermal Free Energies -1418.824533 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.0755 0.2121 -0.0153 10.0777

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.5566 -143.1903 -136.0434 2.5768 -0.2788 0.4444

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