GENERAL INFO

Title: 000060613
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45448
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 14 N 3 O 6 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: -1268.90706690 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3275 2.3706 -4.0549 4.8810

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.3058 -83.7245 -129.9491 15.3611 9.3453 6.4500

JOB |

Energies

Energy Value Units
SCF Done: -1268.90702434 Eh
Zero-point correction 0.237484 Eh
Thermal correction to Energy 0.256693 Eh
Thermal correction to Enthalpy 0.257637 Eh
Thermal correction to Gibbs Free Energy 0.190755 Eh
Sum of electronic and zero-point Energies -1268.669540 Eh
Sum of electronic and thermal Energies -1268.650331 Eh
Sum of electronic and thermal Enthalpies -1268.649387 Eh
Sum of electronic and thermal Free Energies -1268.716269 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3514 -1.4299 -4.4667 4.8808

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.8478 -109.5678 -128.6615 -3.5361 -7.4769 9.9741

Report data Creative Commons License
This HTML file Creative Commons License