GENERAL INFO

Title: 000064987
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38766
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: -1266.06160569 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6523 -2.8523 -0.0457 5.4573

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.2998 -109.0764 -127.7856 6.5804 -3.7259 1.8349

JOB |

Energies

Energy Value Units
SCF Done: -1266.06157030 Eh
Zero-point correction 0.246273 Eh
Thermal correction to Energy 0.265035 Eh
Thermal correction to Enthalpy 0.265979 Eh
Thermal correction to Gibbs Free Energy 0.198744 Eh
Sum of electronic and zero-point Energies -1265.815298 Eh
Sum of electronic and thermal Energies -1265.796535 Eh
Sum of electronic and thermal Enthalpies -1265.795591 Eh
Sum of electronic and thermal Free Energies -1265.862827 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5280 3.0337 -0.2753 5.4573

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.1051 -109.5693 -128.1164 -4.9776 1.7307 3.3405

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