GENERAL INFO

Title: 000194308
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115520
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 11 N 3 O 7 P 2
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: -1683.36231226 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4918 -0.6957 1.7523 4.8715

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.0655 -131.3720 -133.4059 -8.9578 21.7374 -0.8863

JOB |

Energies

Energy Value Units
SCF Done: -1683.36233052 Eh
Zero-point correction 0.205227 Eh
Thermal correction to Energy 0.226759 Eh
Thermal correction to Enthalpy 0.227703 Eh
Thermal correction to Gibbs Free Energy 0.152408 Eh
Sum of electronic and zero-point Energies -1683.157103 Eh
Sum of electronic and thermal Energies -1683.135572 Eh
Sum of electronic and thermal Enthalpies -1683.134628 Eh
Sum of electronic and thermal Free Energies -1683.209922 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7216 0.5239 -1.0858 4.8731

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.5523 -130.3469 -128.0188 8.9355 -18.3701 -3.0758

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