GENERAL INFO

Title: 000161510
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101641
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 15 N 5 O 4
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: -925.475917834 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1390 5.6015 -1.2152 5.8438

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.2702 -117.5437 -103.9149 -24.6756 23.5538 -1.7587

JOB |

Energies

Energy Value Units
SCF Done: -925.475833478 Eh
Zero-point correction 0.260059 Eh
Thermal correction to Energy 0.277979 Eh
Thermal correction to Enthalpy 0.278923 Eh
Thermal correction to Gibbs Free Energy 0.213855 Eh
Sum of electronic and zero-point Energies -925.215774 Eh
Sum of electronic and thermal Energies -925.197854 Eh
Sum of electronic and thermal Enthalpies -925.196910 Eh
Sum of electronic and thermal Free Energies -925.261979 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1186 -5.7105 0.5347 5.8436

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.7015 -117.8206 -104.0956 27.8908 -20.7871 -3.7256

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