GENERAL INFO

Title: 000151434
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99420
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 9 N 5 O 8 P 2
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: -1828.69076009 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3019 -7.1569 3.5811 8.1080

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.3119 -144.9129 -144.5362 -43.4669 -21.4957 -8.9388

JOB |

Energies

Energy Value Units
SCF Done: -1828.69069366 Eh
Zero-point correction 0.192807 Eh
Thermal correction to Energy 0.216339 Eh
Thermal correction to Enthalpy 0.217284 Eh
Thermal correction to Gibbs Free Energy 0.135980 Eh
Sum of electronic and zero-point Energies -1828.497887 Eh
Sum of electronic and thermal Energies -1828.474354 Eh
Sum of electronic and thermal Enthalpies -1828.473410 Eh
Sum of electronic and thermal Free Energies -1828.554714 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4689 -5.9655 -5.2908 8.1078

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.3923 -153.4033 -140.1087 47.5849 -5.9002 9.2746

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