GENERAL INFO

Title: 000280895
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176329
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H14N6O6S
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: -1565.71261235 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3391 0.4201 -0.3554 6.3630

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.4395 -151.3371 -138.5559 20.4822 -1.8157 -1.4396

JOB |

Energies

Energy Value Units
SCF Done: -1565.71242115 Eh
Zero-point correction 0.266458 Eh
Thermal correction to Energy 0.288317 Eh
Thermal correction to Enthalpy 0.289261 Eh
Thermal correction to Gibbs Free Energy 0.214133 Eh
Sum of electronic and zero-point Energies -1565.445963 Eh
Sum of electronic and thermal Energies -1565.424104 Eh
Sum of electronic and thermal Enthalpies -1565.423160 Eh
Sum of electronic and thermal Free Energies -1565.498289 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3457 0.3529 -0.3148 6.3633

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.2495 -145.7008 -142.5740 18.5361 8.0266 -5.3347

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