GENERAL INFO

Title: 000292195
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181279
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H4N2O4S
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: -1000.41505359 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8654 3.9540 0.0040 4.3719

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.7023 -74.4785 -73.3066 7.0324 -0.0050 -0.0026

JOB |

Energies

Energy Value Units
SCF Done: -1000.41505278 Eh
Zero-point correction 0.095036 Eh
Thermal correction to Energy 0.106233 Eh
Thermal correction to Enthalpy 0.107177 Eh
Thermal correction to Gibbs Free Energy 0.056915 Eh
Sum of electronic and zero-point Energies -1000.320016 Eh
Sum of electronic and thermal Energies -1000.308820 Eh
Sum of electronic and thermal Enthalpies -1000.307876 Eh
Sum of electronic and thermal Free Energies -1000.358138 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8766 3.9487 -0.0030 4.3719

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.4194 -75.7285 -73.3066 -7.0746 -0.0052 0.0031

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