GENERAL INFO

Title: 000122767
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91821
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -1266.06504902 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6757 2.0484 -2.9254 5.8836

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.4851 -111.2881 -129.6253 -3.0897 3.3396 1.7612

JOB |

Energies

Energy Value Units
SCF Done: -1266.06499321 Eh
Zero-point correction 0.246377 Eh
Thermal correction to Energy 0.265062 Eh
Thermal correction to Enthalpy 0.266006 Eh
Thermal correction to Gibbs Free Energy 0.199861 Eh
Sum of electronic and zero-point Energies -1265.818617 Eh
Sum of electronic and thermal Energies -1265.799931 Eh
Sum of electronic and thermal Enthalpies -1265.798987 Eh
Sum of electronic and thermal Free Energies -1265.865132 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0892 2.0214 -2.1507 5.8831

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.7431 -111.2271 -127.9643 -2.2577 5.2452 0.7075

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