GENERAL INFO

Title: 000159486
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96625
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 12 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: -1490.24135053 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1058 3.8996 -6.4270 7.8069

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.3190 -162.1256 -134.3636 -3.7888 13.4962 6.3033

JOB |

Energies

Energy Value Units
SCF Done: -1490.24135144 Eh
Zero-point correction 0.235810 Eh
Thermal correction to Energy 0.257166 Eh
Thermal correction to Enthalpy 0.258110 Eh
Thermal correction to Gibbs Free Energy 0.183949 Eh
Sum of electronic and zero-point Energies -1490.005541 Eh
Sum of electronic and thermal Energies -1489.984185 Eh
Sum of electronic and thermal Enthalpies -1489.983241 Eh
Sum of electronic and thermal Free Energies -1490.057403 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8093 -3.0738 6.6033 7.8067

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.4795 -162.7229 -132.4332 5.1771 -8.4657 7.4117

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