GENERAL INFO

Title: 000164449
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100785
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 18 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: -2703.14827075 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7976 -2.9630 -5.7722 6.5371

Quadrupole moment

XX YY ZZ XY XZ YZ
-259.7814 -221.6271 -205.2652 7.9901 -9.6657 -4.0974

JOB |

Energies

Energy Value Units
SCF Done: -2703.14822064 Eh
Zero-point correction 0.334826 Eh
Thermal correction to Energy 0.370183 Eh
Thermal correction to Enthalpy 0.371127 Eh
Thermal correction to Gibbs Free Energy 0.263771 Eh
Sum of electronic and zero-point Energies -2702.813395 Eh
Sum of electronic and thermal Energies -2702.778038 Eh
Sum of electronic and thermal Enthalpies -2702.777094 Eh
Sum of electronic and thermal Free Energies -2702.884449 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6818 -2.0303 6.1762 6.5370

Quadrupole moment

XX YY ZZ XY XZ YZ
-259.8267 -218.4842 -207.1873 -8.7330 -5.2080 5.8375

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