GENERAL INFO

Title: 000192915
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114370
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: -1380.89657363 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7157 2.2965 4.1317 5.4516

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.3001 -133.6256 -124.4712 -12.3047 -6.9675 -5.1445

JOB |

Energies

Energy Value Units
SCF Done: -1380.89655306 Eh
Zero-point correction 0.227852 Eh
Thermal correction to Energy 0.246850 Eh
Thermal correction to Enthalpy 0.247794 Eh
Thermal correction to Gibbs Free Energy 0.180456 Eh
Sum of electronic and zero-point Energies -1380.668701 Eh
Sum of electronic and thermal Energies -1380.649703 Eh
Sum of electronic and thermal Enthalpies -1380.648759 Eh
Sum of electronic and thermal Free Energies -1380.716097 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9173 -2.2876 3.9965 5.4512

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.1025 -132.8345 -124.3640 -15.3135 8.0415 4.6645

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