GENERAL INFO

Title: 000006831
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12869
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: -2116.56034864 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5701 11.8555 -0.9318 12.7400

Quadrupole moment

XX YY ZZ XY XZ YZ
-212.8937 -174.2389 -173.3734 -38.6241 36.0912 28.3907

JOB |

Energies

Energy Value Units
SCF Done: -2116.56046601 Eh
Zero-point correction 0.273924 Eh
Thermal correction to Energy 0.301734 Eh
Thermal correction to Enthalpy 0.302678 Eh
Thermal correction to Gibbs Free Energy 0.213945 Eh
Sum of electronic and zero-point Energies -2116.286542 Eh
Sum of electronic and thermal Energies -2116.258732 Eh
Sum of electronic and thermal Enthalpies -2116.257788 Eh
Sum of electronic and thermal Free Energies -2116.346521 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6250 11.4290 -0.2183 12.7401

Quadrupole moment

XX YY ZZ XY XZ YZ
-226.4308 -167.3188 -168.9978 -41.5226 35.3528 23.8692

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