GENERAL INFO

Title: 000001896
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109439
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 19 N 5 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: -2212.29894185 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0104 8.1430 -1.9003 8.8872

Quadrupole moment

XX YY ZZ XY XZ YZ
-256.2371 -181.9959 -176.6580 42.3531 -13.7709 -3.4600

JOB |

Energies

Energy Value Units
SCF Done: -2212.29889125 Eh
Zero-point correction 0.339874 Eh
Thermal correction to Energy 0.370773 Eh
Thermal correction to Enthalpy 0.371718 Eh
Thermal correction to Gibbs Free Energy 0.277185 Eh
Sum of electronic and zero-point Energies -2211.959017 Eh
Sum of electronic and thermal Energies -2211.928118 Eh
Sum of electronic and thermal Enthalpies -2211.927174 Eh
Sum of electronic and thermal Free Energies -2212.021706 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0682 8.3381 -0.2111 8.8872

Quadrupole moment

XX YY ZZ XY XZ YZ
-259.8423 -180.3609 -177.4579 47.1225 0.6749 -8.5922

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