GENERAL INFO

Title: 000174112
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107483
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 17 N 4 O 13 P 3
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: -2647.89066324 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6403 -2.0651 0.4441 5.0985

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.1979 -189.1099 -213.9711 7.9609 0.8392 16.2983

JOB |

Energies

Energy Value Units
SCF Done: -2647.89063184 Eh
Zero-point correction 0.321544 Eh
Thermal correction to Energy 0.355074 Eh
Thermal correction to Enthalpy 0.356019 Eh
Thermal correction to Gibbs Free Energy 0.253348 Eh
Sum of electronic and zero-point Energies -2647.569088 Eh
Sum of electronic and thermal Energies -2647.535557 Eh
Sum of electronic and thermal Enthalpies -2647.534613 Eh
Sum of electronic and thermal Free Energies -2647.637284 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6026 -2.8352 2.2308 5.0984

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.4394 -215.4575 -181.1982 -12.5524 7.9606 1.9668

Report data Creative Commons License
This HTML file Creative Commons License