GENERAL INFO

Title: 000131586
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75126
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 18 N 5 O 7 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: -1607.92957814 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0306 -2.7759 0.5956 4.9301

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.0827 -126.5212 -165.9744 -5.7801 -40.4501 -17.8312

JOB |

Energies

Energy Value Units
SCF Done: -1607.92957877 Eh
Zero-point correction 0.318925 Eh
Thermal correction to Energy 0.344381 Eh
Thermal correction to Enthalpy 0.345325 Eh
Thermal correction to Gibbs Free Energy 0.259670 Eh
Sum of electronic and zero-point Energies -1607.610654 Eh
Sum of electronic and thermal Energies -1607.585198 Eh
Sum of electronic and thermal Enthalpies -1607.584254 Eh
Sum of electronic and thermal Free Energies -1607.669909 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8678 3.0570 -0.0261 4.9301

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.5269 -118.9924 -167.4174 2.2196 39.5488 5.7346

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