GENERAL INFO

Title: 000213520
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124804
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H17N4O5P
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: -1630.77380158 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1735 -0.8154 2.7338 4.2673

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.1996 -148.0613 -174.7168 -21.0633 -4.1765 11.1532

JOB |

Energies

Energy Value Units
SCF Done: -1630.77382839 Eh
Zero-point correction 0.329534 Eh
Thermal correction to Energy 0.355844 Eh
Thermal correction to Enthalpy 0.356789 Eh
Thermal correction to Gibbs Free Energy 0.267656 Eh
Sum of electronic and zero-point Energies -1630.444294 Eh
Sum of electronic and thermal Energies -1630.417984 Eh
Sum of electronic and thermal Enthalpies -1630.417040 Eh
Sum of electronic and thermal Free Energies -1630.506173 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1408 -0.6038 -2.8266 4.2683

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.3950 -154.1446 -177.4072 11.7283 1.4805 4.5907

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