GENERAL INFO

Title: 000001874
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/684
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 14 N 4 O 11 P 2
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: -2116.58124059 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9276 9.2052 4.2223 12.2701

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.8453 -166.8220 -178.4720 9.1270 -4.2006 2.9518

JOB |

Energies

Energy Value Units
SCF Done: -2116.58119297 Eh
Zero-point correction 0.273189 Eh
Thermal correction to Energy 0.300533 Eh
Thermal correction to Enthalpy 0.301477 Eh
Thermal correction to Gibbs Free Energy 0.213418 Eh
Sum of electronic and zero-point Energies -2116.308004 Eh
Sum of electronic and thermal Energies -2116.280660 Eh
Sum of electronic and thermal Enthalpies -2116.279716 Eh
Sum of electronic and thermal Free Energies -2116.367775 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6081 -8.3619 4.7704 12.2703

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.8458 -163.8160 -178.3699 14.1919 2.8967 -4.7665

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