GENERAL INFO

Title: 000097576
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63010
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 14 N 6 O 6 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: -1565.70532733 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4027 -5.1658 1.2560 5.4982

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.7263 -124.4029 -142.6875 -35.4671 4.9417 1.2798

JOB |

Energies

Energy Value Units
SCF Done: -1565.70532849 Eh
Zero-point correction 0.266134 Eh
Thermal correction to Energy 0.288265 Eh
Thermal correction to Enthalpy 0.289209 Eh
Thermal correction to Gibbs Free Energy 0.214597 Eh
Sum of electronic and zero-point Energies -1565.439195 Eh
Sum of electronic and thermal Energies -1565.417063 Eh
Sum of electronic and thermal Enthalpies -1565.416119 Eh
Sum of electronic and thermal Free Energies -1565.490731 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1508 4.7950 -1.6156 5.4980

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.8500 -133.8875 -142.6313 36.9172 -6.4219 0.3839

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