GENERAL INFO

Title: 000253640
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155627
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H17N5O6
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: -1267.24947290 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.9096 11.9475 -0.8488 14.3536

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.9479 -147.1015 -150.2748 43.3466 -13.3023 5.8131

JOB |

Energies

Energy Value Units
SCF Done: -1267.24941551 Eh
Zero-point correction 0.315550 Eh
Thermal correction to Energy 0.339478 Eh
Thermal correction to Enthalpy 0.340422 Eh
Thermal correction to Gibbs Free Energy 0.258275 Eh
Sum of electronic and zero-point Energies -1266.933866 Eh
Sum of electronic and thermal Energies -1266.909938 Eh
Sum of electronic and thermal Enthalpies -1266.908993 Eh
Sum of electronic and thermal Free Energies -1266.991141 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.2760 9.9323 1.3214 14.3525

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.6590 -129.1471 -147.9628 -32.9959 -12.1100 4.3369

Report data Creative Commons License
This HTML file Creative Commons License