GENERAL INFO

Title: 000148040
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80487
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 14 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: -1458.20553500 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7273 -2.2410 -0.0965 4.3502

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.4705 -150.6448 -132.0955 -14.6132 2.9296 -3.2157

JOB |

Energies

Energy Value Units
SCF Done: -1458.20551002 Eh
Zero-point correction 0.260001 Eh
Thermal correction to Energy 0.281681 Eh
Thermal correction to Enthalpy 0.282625 Eh
Thermal correction to Gibbs Free Energy 0.203961 Eh
Sum of electronic and zero-point Energies -1457.945509 Eh
Sum of electronic and thermal Energies -1457.923829 Eh
Sum of electronic and thermal Enthalpies -1457.922885 Eh
Sum of electronic and thermal Free Energies -1458.001549 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8862 -1.9112 0.4078 4.3499

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.7988 -151.8424 -133.3089 12.4244 1.6533 5.4881

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