GENERAL INFO

Title: 000128817
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67546
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 12 N 5 O 6 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: -1415.11988474 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
16.3429 2.8957 -2.7313 16.8207

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.3659 -100.6746 -127.8213 8.2258 4.7354 -4.1381

JOB |

Energies

Energy Value Units
SCF Done: -1415.11974057 Eh
Zero-point correction 0.234717 Eh
Thermal correction to Energy 0.254298 Eh
Thermal correction to Enthalpy 0.255242 Eh
Thermal correction to Gibbs Free Energy 0.186763 Eh
Sum of electronic and zero-point Energies -1414.885023 Eh
Sum of electronic and thermal Energies -1414.865443 Eh
Sum of electronic and thermal Enthalpies -1414.864499 Eh
Sum of electronic and thermal Free Energies -1414.932977 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-16.4784 -3.1847 -1.1189 16.8206

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.8538 -99.6241 -128.3957 8.1549 -6.2454 -1.0777

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