GENERAL INFO

Title: 000123727
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91321
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 20 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: -2158.23029847 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0654 -11.5318 6.7823 13.3786

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.2447 -159.5736 -174.6767 5.4480 18.8196 2.2706

JOB |

Energies

Energy Value Units
SCF Done: -2158.23030924 Eh
Zero-point correction 0.346685 Eh
Thermal correction to Energy 0.377908 Eh
Thermal correction to Enthalpy 0.378852 Eh
Thermal correction to Gibbs Free Energy 0.280648 Eh
Sum of electronic and zero-point Energies -2157.883624 Eh
Sum of electronic and thermal Energies -2157.852401 Eh
Sum of electronic and thermal Enthalpies -2157.851457 Eh
Sum of electronic and thermal Free Energies -2157.949661 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8790 10.0346 7.3811 13.3783

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.6453 -164.5406 -172.7170 6.4393 -19.3166 6.8042

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