GENERAL INFO

Title: 000257573
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161739
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H12N4O5S2
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: -1892.16299328 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1349 -3.8485 0.4074 4.9804

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.4644 -155.9898 -160.9579 4.4384 -4.7765 -1.0839

JOB |

Energies

Energy Value Units
SCF Done: -1892.16298006 Eh
Zero-point correction 0.245071 Eh
Thermal correction to Energy 0.268846 Eh
Thermal correction to Enthalpy 0.269790 Eh
Thermal correction to Gibbs Free Energy 0.189502 Eh
Sum of electronic and zero-point Energies -1891.917909 Eh
Sum of electronic and thermal Energies -1891.894134 Eh
Sum of electronic and thermal Enthalpies -1891.893190 Eh
Sum of electronic and thermal Free Energies -1891.973478 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1259 -3.8540 -0.4199 4.9801

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.6264 -153.0414 -161.3308 4.7556 -1.2292 0.5413

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