GENERAL INFO

Title: 000126051
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65676
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 13 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: -1249.73975500 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4002 8.8237 -0.0664 9.4564

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.7018 -111.3496 -107.1575 -8.5951 16.6309 -4.0074

JOB |

Energies

Energy Value Units
SCF Done: -1249.73983519 Eh
Zero-point correction 0.218695 Eh
Thermal correction to Energy 0.237147 Eh
Thermal correction to Enthalpy 0.238091 Eh
Thermal correction to Gibbs Free Energy 0.171408 Eh
Sum of electronic and zero-point Energies -1249.521140 Eh
Sum of electronic and thermal Energies -1249.502688 Eh
Sum of electronic and thermal Enthalpies -1249.501744 Eh
Sum of electronic and thermal Free Energies -1249.568427 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0945 6.8258 -2.3856 9.4565

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.1109 -98.1362 -106.6784 0.1626 4.7709 9.1051

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