GENERAL INFO

Title: 000191202
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115296
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: -1528.32901014 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6893 8.6417 -3.0596 9.5536

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.7267 -148.7212 -140.3271 -17.4449 8.1706 1.1661

JOB |

Energies

Energy Value Units
SCF Done: -1528.32903803 Eh
Zero-point correction 0.244695 Eh
Thermal correction to Energy 0.265928 Eh
Thermal correction to Enthalpy 0.266872 Eh
Thermal correction to Gibbs Free Energy 0.193200 Eh
Sum of electronic and zero-point Energies -1528.084343 Eh
Sum of electronic and thermal Energies -1528.063110 Eh
Sum of electronic and thermal Enthalpies -1528.062166 Eh
Sum of electronic and thermal Free Energies -1528.135838 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8151 9.0712 -1.0273 9.5534

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.2115 -149.7028 -140.0574 -21.8180 4.5754 -1.3496

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