GENERAL INFO

Title: 000003522
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1902
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 14 N 5 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: -1604.66102165 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
16.1085 6.4516 5.6582 18.2516

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.8889 -129.9257 -145.4028 -11.6636 -16.9751 -6.8111

JOB |

Energies

Energy Value Units
SCF Done: -1604.66097513 Eh
Zero-point correction 0.267927 Eh
Thermal correction to Energy 0.292009 Eh
Thermal correction to Enthalpy 0.292953 Eh
Thermal correction to Gibbs Free Energy 0.212872 Eh
Sum of electronic and zero-point Energies -1604.393048 Eh
Sum of electronic and thermal Energies -1604.368966 Eh
Sum of electronic and thermal Enthalpies -1604.368022 Eh
Sum of electronic and thermal Free Energies -1604.448104 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
16.8280 -5.5257 -4.4050 18.2516

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.5954 -130.3460 -143.7670 12.7898 17.9248 -6.9649

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