GENERAL INFO

Title: 000072254
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45971
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 15 N 6 O 5 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: -1396.48617882 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3468 0.3875 0.8265 1.6271

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.3830 -130.6840 -127.6834 -11.2096 -0.2550 15.0221

JOB |

Energies

Energy Value Units
SCF Done: -1396.48612274 Eh
Zero-point correction 0.267437 Eh
Thermal correction to Energy 0.289318 Eh
Thermal correction to Enthalpy 0.290262 Eh
Thermal correction to Gibbs Free Energy 0.213928 Eh
Sum of electronic and zero-point Energies -1396.218686 Eh
Sum of electronic and thermal Energies -1396.196805 Eh
Sum of electronic and thermal Enthalpies -1396.195861 Eh
Sum of electronic and thermal Free Energies -1396.272194 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3877 -0.6512 -0.5457 1.6271

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.1284 -121.3337 -135.4899 11.9871 -5.6439 12.1072

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