GENERAL INFO

Title: 000101443
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82698
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 N 7 O 3 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: -1337.16109657 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5504 0.3084 -0.8360 3.6605

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.0931 -133.0843 -119.4699 2.0464 -11.6384 -3.0608

JOB |

Energies

Energy Value Units
SCF Done: -1337.16105336 Eh
Zero-point correction 0.235593 Eh
Thermal correction to Energy 0.255378 Eh
Thermal correction to Enthalpy 0.256322 Eh
Thermal correction to Gibbs Free Energy 0.183842 Eh
Sum of electronic and zero-point Energies -1336.925461 Eh
Sum of electronic and thermal Energies -1336.905675 Eh
Sum of electronic and thermal Enthalpies -1336.904731 Eh
Sum of electronic and thermal Free Energies -1336.977212 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5604 -0.8501 0.0137 3.6605

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.5601 -118.4796 -133.7415 11.4591 -0.0211 0.0399

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