GENERAL INFO

Title: 000195691
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118537
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 16 N 5 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: -1759.04352858 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6262 -2.0445 -4.0031 5.2060

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.9133 -189.5682 -180.2379 9.2317 6.1650 15.1057

JOB |

Energies

Energy Value Units
SCF Done: -1759.04356422 Eh
Zero-point correction 0.321465 Eh
Thermal correction to Energy 0.347927 Eh
Thermal correction to Enthalpy 0.348871 Eh
Thermal correction to Gibbs Free Energy 0.261203 Eh
Sum of electronic and zero-point Energies -1758.722099 Eh
Sum of electronic and thermal Energies -1758.695637 Eh
Sum of electronic and thermal Enthalpies -1758.694693 Eh
Sum of electronic and thermal Free Energies -1758.782361 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6140 1.6112 -4.2042 5.2061

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.4637 -199.4084 -170.2808 -5.4857 6.5407 -5.5552

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