GENERAL INFO

Title: 000072253
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45972
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 14 N 5 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: -1341.17864598 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4800 1.7939 -3.1226 3.8935

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.8676 -131.9646 -125.2963 6.0568 3.8869 -8.0762

JOB |

Energies

Energy Value Units
SCF Done: -1341.17864336 Eh
Zero-point correction 0.251204 Eh
Thermal correction to Energy 0.271401 Eh
Thermal correction to Enthalpy 0.272345 Eh
Thermal correction to Gibbs Free Energy 0.200553 Eh
Sum of electronic and zero-point Energies -1340.927439 Eh
Sum of electronic and thermal Energies -1340.907243 Eh
Sum of electronic and thermal Enthalpies -1340.906299 Eh
Sum of electronic and thermal Free Energies -1340.978091 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4028 2.1538 -2.9243 3.8933

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.7508 -129.4485 -126.1491 6.7777 6.9579 -7.8012

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