GENERAL INFO

Title: 000101433
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109240
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 7 N 3 O 5 S 1
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: -1132.10204729 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.0205 -6.3954 -0.7425 11.0825

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.1405 -94.6284 -87.1167 22.8753 2.3173 -1.3213

JOB |

Energies

Energy Value Units
SCF Done: -1132.10205680 Eh
Zero-point correction 0.132135 Eh
Thermal correction to Energy 0.148125 Eh
Thermal correction to Enthalpy 0.149069 Eh
Thermal correction to Gibbs Free Energy 0.085672 Eh
Sum of electronic and zero-point Energies -1131.969922 Eh
Sum of electronic and thermal Energies -1131.953932 Eh
Sum of electronic and thermal Enthalpies -1131.952987 Eh
Sum of electronic and thermal Free Energies -1132.016385 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.8247 -7.8449 0.2360 11.0826

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.0165 -87.1411 -86.8672 23.4290 -0.6168 -1.2104

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