GENERAL INFO

Title: 000208827
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123225
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 8 N 4 O 4 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: -1112.11264547 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0245 -0.5290 -3.6021 3.7821

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.3406 -102.6355 -87.6309 -13.7732 0.1048 7.0044

JOB |

Energies

Energy Value Units
SCF Done: -1112.11266400 Eh
Zero-point correction 0.146473 Eh
Thermal correction to Energy 0.162083 Eh
Thermal correction to Enthalpy 0.163027 Eh
Thermal correction to Gibbs Free Energy 0.101426 Eh
Sum of electronic and zero-point Energies -1111.966191 Eh
Sum of electronic and thermal Energies -1111.950581 Eh
Sum of electronic and thermal Enthalpies -1111.949637 Eh
Sum of electronic and thermal Free Energies -1112.011238 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4194 -2.6721 2.6436 3.7821

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.9857 -95.1396 -91.1334 7.9778 13.2180 -8.9702

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