GENERAL INFO

Title: 000251119
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155267
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: -1092.85200382 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9096 1.6174 -1.3870 2.3167

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.1592 -88.6240 -85.2690 -3.3187 -7.1981 3.0959

JOB |

Energies

Energy Value Units
SCF Done: -1092.85201714 Eh
Zero-point correction 0.111022 Eh
Thermal correction to Energy 0.124056 Eh
Thermal correction to Enthalpy 0.125001 Eh
Thermal correction to Gibbs Free Energy 0.071491 Eh
Sum of electronic and zero-point Energies -1092.740996 Eh
Sum of electronic and thermal Energies -1092.727961 Eh
Sum of electronic and thermal Enthalpies -1092.727016 Eh
Sum of electronic and thermal Free Energies -1092.780526 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8127 1.8837 1.0761 2.3166

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.5993 -89.6168 -84.9369 2.3190 -7.6577 -1.6642

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