GENERAL INFO

Title: 000123766
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91217
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 16 N 5 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: -2986.79397126 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6182 5.6697 4.5184 7.4283

Quadrupole moment

XX YY ZZ XY XZ YZ
-230.2595 -188.2458 -204.9663 20.2483 4.0318 3.8464

JOB |

Energies

Energy Value Units
SCF Done: -2986.79395934 Eh
Zero-point correction 0.308581 Eh
Thermal correction to Energy 0.341877 Eh
Thermal correction to Enthalpy 0.342821 Eh
Thermal correction to Gibbs Free Energy 0.240555 Eh
Sum of electronic and zero-point Energies -2986.485379 Eh
Sum of electronic and thermal Energies -2986.452083 Eh
Sum of electronic and thermal Enthalpies -2986.451139 Eh
Sum of electronic and thermal Free Energies -2986.553404 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0451 5.7861 -4.6588 7.4287

Quadrupole moment

XX YY ZZ XY XZ YZ
-237.6567 -179.5142 -203.7663 -4.5449 0.6736 -6.6377

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