GENERAL INFO

Title: 000188966
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117400
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 15 N 5 O 9 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: -2021.60583404 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.0541 -2.5606 -1.3157 12.3931

Quadrupole moment

XX YY ZZ XY XZ YZ
-212.7510 -136.0002 -175.5515 7.6852 2.1449 12.7739

JOB |

Energies

Energy Value Units
SCF Done: -2021.60579954 Eh
Zero-point correction 0.285674 Eh
Thermal correction to Energy 0.311069 Eh
Thermal correction to Enthalpy 0.312014 Eh
Thermal correction to Gibbs Free Energy 0.229894 Eh
Sum of electronic and zero-point Energies -2021.320126 Eh
Sum of electronic and thermal Energies -2021.294730 Eh
Sum of electronic and thermal Enthalpies -2021.293786 Eh
Sum of electronic and thermal Free Energies -2021.375906 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.0114 -5.5119 1.3960 12.3928

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.9355 -142.9246 -170.4956 8.9265 -1.5313 -18.3968

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