GENERAL INFO

Title: 000060172
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37338
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 12 N 5 O 4 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: -1226.79377118 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3246 5.6405 -3.5144 9.1742

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.2168 -96.3484 -120.4181 -13.4210 11.9602 7.5149

JOB |

Energies

Energy Value Units
SCF Done: -1226.79378713 Eh
Zero-point correction 0.218744 Eh
Thermal correction to Energy 0.236122 Eh
Thermal correction to Enthalpy 0.237066 Eh
Thermal correction to Gibbs Free Energy 0.171970 Eh
Sum of electronic and zero-point Energies -1226.575043 Eh
Sum of electronic and thermal Energies -1226.557665 Eh
Sum of electronic and thermal Enthalpies -1226.556721 Eh
Sum of electronic and thermal Free Energies -1226.621817 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0384 4.8743 3.2939 9.1732

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.4253 -93.2176 -118.7792 8.3401 11.8232 -2.6268

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