GENERAL INFO

Title: 000188353
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117874
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 13 N 5 O 10 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: -2095.48768598 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1202 1.9701 7.6890 8.0161

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.6719 -183.4698 -165.2338 9.9172 -13.0620 -2.7866

JOB |

Energies

Energy Value Units
SCF Done: -2095.48744840 Eh
Zero-point correction 0.261274 Eh
Thermal correction to Energy 0.290215 Eh
Thermal correction to Enthalpy 0.291160 Eh
Thermal correction to Gibbs Free Energy 0.195256 Eh
Sum of electronic and zero-point Energies -2095.226174 Eh
Sum of electronic and thermal Energies -2095.197233 Eh
Sum of electronic and thermal Enthalpies -2095.196289 Eh
Sum of electronic and thermal Free Energies -2095.292193 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7082 -7.5796 2.5125 8.0165

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.8184 -172.6304 -175.7923 -1.9122 14.4968 -9.1436

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