GENERAL INFO

Title: 000124325
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90911
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 15 N 4 O 8 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: -1626.69542690 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3956 3.3682 -0.3820 3.6658

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.1577 -174.2784 -169.6849 -12.5046 -3.2839 0.9859

JOB |

Energies

Energy Value Units
SCF Done: -1626.69538404 Eh
Zero-point correction 0.286900 Eh
Thermal correction to Energy 0.310766 Eh
Thermal correction to Enthalpy 0.311710 Eh
Thermal correction to Gibbs Free Energy 0.229434 Eh
Sum of electronic and zero-point Energies -1626.408484 Eh
Sum of electronic and thermal Energies -1626.384618 Eh
Sum of electronic and thermal Enthalpies -1626.383674 Eh
Sum of electronic and thermal Free Energies -1626.465950 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3845 -3.3603 0.4792 3.6658

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.9829 -174.9011 -170.1281 11.5983 1.7517 -0.3099

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