GENERAL INFO

Title: 000226590
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143877
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H9N3O4S
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: -1058.15319421 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3012 2.3521 -4.1533 4.9473

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.2470 -99.8294 -84.9679 -16.1026 10.1185 -2.9342

JOB |

Energies

Energy Value Units
SCF Done: -1058.15317237 Eh
Zero-point correction 0.157207 Eh
Thermal correction to Energy 0.170583 Eh
Thermal correction to Enthalpy 0.171527 Eh
Thermal correction to Gibbs Free Energy 0.115977 Eh
Sum of electronic and zero-point Energies -1057.995965 Eh
Sum of electronic and thermal Energies -1057.982589 Eh
Sum of electronic and thermal Enthalpies -1057.981645 Eh
Sum of electronic and thermal Free Energies -1058.037195 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4650 -2.5832 -3.9565 4.9470

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.0270 -100.2380 -86.0908 -15.5920 -7.7617 3.0376

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