GENERAL INFO

Title: 000132196
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74839
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 15 N 6 O 13 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: -3154.04231266 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.9865 -6.6229 -6.0563 12.0136

Quadrupole moment

XX YY ZZ XY XZ YZ
-251.5437 -211.0325 -228.6903 -14.8464 -3.0263 -9.5921

JOB |

Energies

Energy Value Units
SCF Done: -3154.04227478 Eh
Zero-point correction 0.309930 Eh
Thermal correction to Energy 0.345427 Eh
Thermal correction to Enthalpy 0.346371 Eh
Thermal correction to Gibbs Free Energy 0.241693 Eh
Sum of electronic and zero-point Energies -3153.732345 Eh
Sum of electronic and thermal Energies -3153.696848 Eh
Sum of electronic and thermal Enthalpies -3153.695904 Eh
Sum of electronic and thermal Free Energies -3153.800582 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.2950 2.6793 3.0938 12.0136

Quadrupole moment

XX YY ZZ XY XZ YZ
-249.2614 -207.0510 -225.5032 -7.0122 -3.0064 -8.8964

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