GENERAL INFO

Title: 000220527
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133378
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H5N3O4S
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: -1017.68817070 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3818 0.0582 -3.1013 3.9108

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.5008 -92.2350 -76.1293 1.7140 13.3335 1.1821

JOB |

Energies

Energy Value Units
SCF Done: -1017.68817977 Eh
Zero-point correction 0.106303 Eh
Thermal correction to Energy 0.118399 Eh
Thermal correction to Enthalpy 0.119343 Eh
Thermal correction to Gibbs Free Energy 0.067519 Eh
Sum of electronic and zero-point Energies -1017.581877 Eh
Sum of electronic and thermal Energies -1017.569781 Eh
Sum of electronic and thermal Enthalpies -1017.568837 Eh
Sum of electronic and thermal Free Energies -1017.620661 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4396 0.0595 3.0561 3.9109

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.3726 -92.2118 -76.7098 -1.7902 12.5024 -1.1506

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