GENERAL INFO

Title: 000196042
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118426
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 15 N 5 O 10 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: -2494.73505903 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7142 -0.5549 -8.5921 9.8161

Quadrupole moment

XX YY ZZ XY XZ YZ
-204.8020 -179.3473 -237.4041 35.2625 48.3467 -5.9860

JOB |

Energies

Energy Value Units
SCF Done: -2494.73484438 Eh
Zero-point correction 0.289814 Eh
Thermal correction to Energy 0.317997 Eh
Thermal correction to Enthalpy 0.318941 Eh
Thermal correction to Gibbs Free Energy 0.229649 Eh
Sum of electronic and zero-point Energies -2494.445031 Eh
Sum of electronic and thermal Energies -2494.416848 Eh
Sum of electronic and thermal Enthalpies -2494.415904 Eh
Sum of electronic and thermal Free Energies -2494.505196 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9858 3.0785 6.1695 9.8154

Quadrupole moment

XX YY ZZ XY XZ YZ
-248.8569 -170.8599 -209.3818 -48.7323 -32.7051 -9.5808

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