GENERAL INFO

Title: 000006804
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3347
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 14 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: -1604.66395324 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0283 -13.7400 1.5307 13.8251

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.2814 -142.6506 -156.7609 14.7164 -9.2157 6.2141

JOB |

Energies

Energy Value Units
SCF Done: -1604.66393936 Eh
Zero-point correction 0.269047 Eh
Thermal correction to Energy 0.292324 Eh
Thermal correction to Enthalpy 0.293268 Eh
Thermal correction to Gibbs Free Energy 0.216970 Eh
Sum of electronic and zero-point Energies -1604.394893 Eh
Sum of electronic and thermal Energies -1604.371615 Eh
Sum of electronic and thermal Enthalpies -1604.370671 Eh
Sum of electronic and thermal Free Energies -1604.446970 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8353 13.5987 -1.6920 13.8260

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.0674 -150.7455 -152.9790 21.8375 4.3819 -7.3552

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