GENERAL INFO

Title: 000124687
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90829
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 18 N 4 O 8 P 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: -2367.71177557 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6351 1.0474 -2.7324 3.3521

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.6923 -196.4397 -179.1577 2.9018 -0.8849 -17.5157

JOB |

Energies

Energy Value Units
SCF Done: -2367.71175488 Eh
Zero-point correction 0.319212 Eh
Thermal correction to Energy 0.348558 Eh
Thermal correction to Enthalpy 0.349503 Eh
Thermal correction to Gibbs Free Energy 0.259380 Eh
Sum of electronic and zero-point Energies -2367.392543 Eh
Sum of electronic and thermal Energies -2367.363196 Eh
Sum of electronic and thermal Enthalpies -2367.362252 Eh
Sum of electronic and thermal Free Energies -2367.452375 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0578 -0.6809 2.5558 3.3512

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.1465 -199.7527 -176.6263 -2.9871 1.8723 -15.2238

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