GENERAL INFO

Title: 000189822
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116826
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 5 N 4 O 6 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: -1241.94380762 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5285 2.0820 1.8526 4.4963

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.0355 -110.0958 -98.5279 -9.1561 9.8641 3.0083

JOB |

Energies

Energy Value Units
SCF Done: -1241.94376881 Eh
Zero-point correction 0.126934 Eh
Thermal correction to Energy 0.143601 Eh
Thermal correction to Enthalpy 0.144545 Eh
Thermal correction to Gibbs Free Energy 0.080706 Eh
Sum of electronic and zero-point Energies -1241.816835 Eh
Sum of electronic and thermal Energies -1241.800168 Eh
Sum of electronic and thermal Enthalpies -1241.799224 Eh
Sum of electronic and thermal Free Energies -1241.863063 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3729 -2.4095 1.7436 4.4969

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.4544 -108.9992 -98.4477 -8.2197 -8.8388 -1.7197

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