GENERAL INFO

Title: 000164429
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100591
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 14 N 5 O 4 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: -1456.30237834 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.0524 11.1648 1.4107 13.8378

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.2240 -144.1453 -145.5953 35.9101 2.9634 -1.6369

JOB |

Energies

Energy Value Units
SCF Done: -1456.30239481 Eh
Zero-point correction 0.273900 Eh
Thermal correction to Energy 0.296859 Eh
Thermal correction to Enthalpy 0.297803 Eh
Thermal correction to Gibbs Free Energy 0.219644 Eh
Sum of electronic and zero-point Energies -1456.028494 Eh
Sum of electronic and thermal Energies -1456.005536 Eh
Sum of electronic and thermal Enthalpies -1456.004592 Eh
Sum of electronic and thermal Free Energies -1456.082750 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.7107 11.2702 2.2366 13.8374

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.2419 -141.6564 -146.0008 38.4066 6.5825 -1.6960

Report data Creative Commons License
This HTML file Creative Commons License