GENERAL INFO

Title: 000005957
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4651
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 16 N 5 O 13 P 3
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: -2663.93773633 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4575 -2.2502 4.0269 5.2267

Quadrupole moment

XX YY ZZ XY XZ YZ
-227.4441 -200.9335 -180.2455 -14.7282 1.0635 -2.3464

JOB |

Energies

Energy Value Units
SCF Done: -2663.93768471 Eh
Zero-point correction 0.311183 Eh
Thermal correction to Energy 0.344240 Eh
Thermal correction to Enthalpy 0.345184 Eh
Thermal correction to Gibbs Free Energy 0.242794 Eh
Sum of electronic and zero-point Energies -2663.626501 Eh
Sum of electronic and thermal Energies -2663.593445 Eh
Sum of electronic and thermal Enthalpies -2663.592501 Eh
Sum of electronic and thermal Free Energies -2663.694891 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6272 -5.1184 -0.8504 5.2264

Quadrupole moment

XX YY ZZ XY XZ YZ
-205.5641 -200.3859 -203.4978 -19.2948 -9.2357 -15.2951

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