GENERAL INFO

Title: 000196732
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117573
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 14 N 5 O 5 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: -1417.29671902 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1949 -2.3553 2.8564 6.3792

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.7555 -132.8154 -142.6707 1.2029 -8.9259 4.5170

JOB |

Energies

Energy Value Units
SCF Done: -1417.29671828 Eh
Zero-point correction 0.262343 Eh
Thermal correction to Energy 0.282983 Eh
Thermal correction to Enthalpy 0.283927 Eh
Thermal correction to Gibbs Free Energy 0.212621 Eh
Sum of electronic and zero-point Energies -1417.034375 Eh
Sum of electronic and thermal Energies -1417.013735 Eh
Sum of electronic and thermal Enthalpies -1417.012791 Eh
Sum of electronic and thermal Free Energies -1417.084097 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0094 2.7448 -2.8392 6.3788

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.0666 -131.7337 -142.9906 2.3023 8.7371 4.8088

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