GENERAL INFO

Title: 000091531
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59087
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 13 N 4 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: -1474.20554271 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1429 9.5815 -2.0230 11.0611

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.5488 -146.0719 -137.8149 35.2763 27.6858 4.1123

JOB |

Energies

Energy Value Units
SCF Done: -1474.20553519 Eh
Zero-point correction 0.247740 Eh
Thermal correction to Energy 0.269203 Eh
Thermal correction to Enthalpy 0.270147 Eh
Thermal correction to Gibbs Free Energy 0.195102 Eh
Sum of electronic and zero-point Energies -1473.957795 Eh
Sum of electronic and thermal Energies -1473.936332 Eh
Sum of electronic and thermal Enthalpies -1473.935388 Eh
Sum of electronic and thermal Free Energies -1474.010433 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7836 9.5708 2.8020 11.0605

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.3972 -146.3380 -137.1676 -41.3483 23.2733 -5.3353

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