GENERAL INFO

Title: 000024316
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16780
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 N 5 O 7 P 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: -1528.30383556 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0220 -4.6636 4.8419 9.7212

Quadrupole moment

XX YY ZZ XY XZ YZ
-209.5834 -139.1960 -129.1650 37.5762 -22.5979 1.3551

JOB |

Energies

Energy Value Units
SCF Done: -1528.30375655 Eh
Zero-point correction 0.244069 Eh
Thermal correction to Energy 0.265433 Eh
Thermal correction to Enthalpy 0.266377 Eh
Thermal correction to Gibbs Free Energy 0.192410 Eh
Sum of electronic and zero-point Energies -1528.059688 Eh
Sum of electronic and thermal Energies -1528.038324 Eh
Sum of electronic and thermal Enthalpies -1528.037380 Eh
Sum of electronic and thermal Free Energies -1528.111346 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.4176 4.7920 -4.0641 9.7212

Quadrupole moment

XX YY ZZ XY XZ YZ
-217.6141 -126.7036 -138.0067 22.0708 -35.4233 -0.1170

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