GENERAL INFO

Title: 000150276
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100058
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 12 N 3 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: -1380.87017566 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5746 -5.6751 -5.7696 9.2963

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.7702 -124.9489 -125.1252 8.2217 -0.2419 0.4883

JOB |

Energies

Energy Value Units
SCF Done: -1380.87021984 Eh
Zero-point correction 0.228330 Eh
Thermal correction to Energy 0.245977 Eh
Thermal correction to Enthalpy 0.246921 Eh
Thermal correction to Gibbs Free Energy 0.184172 Eh
Sum of electronic and zero-point Energies -1380.641890 Eh
Sum of electronic and thermal Energies -1380.624243 Eh
Sum of electronic and thermal Enthalpies -1380.623299 Eh
Sum of electronic and thermal Free Energies -1380.686048 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4184 4.7560 4.7540 9.2961

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.1013 -122.6213 -125.0951 6.7050 -2.6248 0.9273

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