GENERAL INFO

Title: 000001764
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1175
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 16 N 5 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: -3061.96619359 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3446 7.3896 -1.4441 7.8860

Quadrupole moment

XX YY ZZ XY XZ YZ
-243.8200 -231.6292 -210.3065 30.0714 23.1799 -14.9719

JOB |

Energies

Energy Value Units
SCF Done: -3061.96606731 Eh
Zero-point correction 0.312305 Eh
Thermal correction to Energy 0.346601 Eh
Thermal correction to Enthalpy 0.347545 Eh
Thermal correction to Gibbs Free Energy 0.242216 Eh
Sum of electronic and zero-point Energies -3061.653762 Eh
Sum of electronic and thermal Energies -3061.619466 Eh
Sum of electronic and thermal Enthalpies -3061.618522 Eh
Sum of electronic and thermal Free Energies -3061.723851 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2967 -2.7474 1.1834 7.8861

Quadrupole moment

XX YY ZZ XY XZ YZ
-226.5844 -243.8169 -209.3730 30.4602 -15.6165 22.2325

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