GENERAL INFO

Title: 000165838
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103767
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 18 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: -1645.09268603 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8496 8.2900 -5.0018 9.8572

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.1742 -164.3030 -154.9765 30.1773 27.6360 11.8082

JOB |

Energies

Energy Value Units
SCF Done: -1645.09261268 Eh
Zero-point correction 0.317906 Eh
Thermal correction to Energy 0.344000 Eh
Thermal correction to Enthalpy 0.344945 Eh
Thermal correction to Gibbs Free Energy 0.260577 Eh
Sum of electronic and zero-point Energies -1644.774707 Eh
Sum of electronic and thermal Energies -1644.748612 Eh
Sum of electronic and thermal Enthalpies -1644.747668 Eh
Sum of electronic and thermal Free Energies -1644.832035 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5379 8.9752 -2.0241 9.8574

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.9833 -161.4696 -142.7337 17.3578 31.8611 12.7461

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