GENERAL INFO

Title: 000227929
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142782
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H5N3O5S
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: -1092.89687925 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0712 0.4182 1.1093 1.1876

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.1392 -89.9264 -78.2286 -0.3983 -2.8304 6.1240

JOB |

Energies

Energy Value Units
SCF Done: -1092.89691285 Eh
Zero-point correction 0.110082 Eh
Thermal correction to Energy 0.122584 Eh
Thermal correction to Enthalpy 0.123528 Eh
Thermal correction to Gibbs Free Energy 0.069866 Eh
Sum of electronic and zero-point Energies -1092.786830 Eh
Sum of electronic and thermal Energies -1092.774329 Eh
Sum of electronic and thermal Enthalpies -1092.773385 Eh
Sum of electronic and thermal Free Energies -1092.827047 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1357 0.0060 -1.1800 1.1878

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.4337 -92.8514 -75.7993 -0.6944 3.8203 1.0146

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