GENERAL INFO

Title: 000196416
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118223
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 16 N 5 O 11 P 3 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: -2911.68886504 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2144 8.1219 -2.2662 9.9142

Quadrupole moment

XX YY ZZ XY XZ YZ
-209.3572 -196.6302 -223.9495 1.9923 -5.3175 -0.1539

JOB |

Energies

Energy Value Units
SCF Done: -2911.68876041 Eh
Zero-point correction 0.304841 Eh
Thermal correction to Energy 0.335244 Eh
Thermal correction to Enthalpy 0.336188 Eh
Thermal correction to Gibbs Free Energy 0.244330 Eh
Sum of electronic and zero-point Energies -2911.383919 Eh
Sum of electronic and thermal Energies -2911.353516 Eh
Sum of electronic and thermal Enthalpies -2911.352572 Eh
Sum of electronic and thermal Free Energies -2911.444431 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.2810 -1.9844 2.8680 9.9147

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.1301 -202.3997 -221.2118 9.2686 1.5947 -9.1836

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