GENERAL INFO

Title: 000181647
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106035
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 11 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: -923.026009112 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3621 2.5277 1.1815 4.3691

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.3327 -99.4115 -102.1424 5.9962 5.4675 0.1859

JOB |

Energies

Energy Value Units
SCF Done: -923.026030623 Eh
Zero-point correction 0.212972 Eh
Thermal correction to Energy 0.229852 Eh
Thermal correction to Enthalpy 0.230796 Eh
Thermal correction to Gibbs Free Energy 0.167141 Eh
Sum of electronic and zero-point Energies -922.813058 Eh
Sum of electronic and thermal Energies -922.796178 Eh
Sum of electronic and thermal Enthalpies -922.795234 Eh
Sum of electronic and thermal Free Energies -922.858890 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4984 1.7417 1.9542 4.3694

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.9919 -101.6226 -100.0086 -5.7740 -2.7156 0.9152

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