GENERAL INFO

Title: 000207883
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123282
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 13 N 5 O 2 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: -1133.79746766 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.3771 -1.5950 -0.8572 9.5503

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.5341 -101.2407 -97.9318 1.2376 2.0952 -3.2081

JOB |

Energies

Energy Value Units
SCF Done: -1133.79741872 Eh
Zero-point correction 0.222478 Eh
Thermal correction to Energy 0.238446 Eh
Thermal correction to Enthalpy 0.239390 Eh
Thermal correction to Gibbs Free Energy 0.177098 Eh
Sum of electronic and zero-point Energies -1133.574940 Eh
Sum of electronic and thermal Energies -1133.558972 Eh
Sum of electronic and thermal Enthalpies -1133.558028 Eh
Sum of electronic and thermal Free Energies -1133.620321 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.5314 0.0967 0.5919 9.5502

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.5819 -100.1925 -100.4575 -5.1648 3.0154 4.2822

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