GENERAL INFO

Title: 000125113
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76960
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 16 N 3 O 12 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: -2839.39136925 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2795 -0.2567 -1.9913 7.5513

Quadrupole moment

XX YY ZZ XY XZ YZ
-260.9939 -169.8098 -189.5586 -1.3323 14.0152 -8.2082

JOB |

Energies

Energy Value Units
SCF Done: -2839.39125560 Eh
Zero-point correction 0.291658 Eh
Thermal correction to Energy 0.321943 Eh
Thermal correction to Enthalpy 0.322887 Eh
Thermal correction to Gibbs Free Energy 0.229122 Eh
Sum of electronic and zero-point Energies -2839.099598 Eh
Sum of electronic and thermal Energies -2839.069313 Eh
Sum of electronic and thermal Enthalpies -2839.068368 Eh
Sum of electronic and thermal Free Energies -2839.162133 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0501 1.8530 -1.9747 7.5523

Quadrupole moment

XX YY ZZ XY XZ YZ
-249.3275 -175.1604 -187.3802 -15.4688 -16.6641 7.5049

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