GENERAL INFO

Title: 000195170
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118705
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: -923.122537841 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4100 -6.6722 -3.3094 7.8281

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.8419 -100.6829 -108.3098 25.3043 10.4261 5.7272

JOB |

Energies

Energy Value Units
SCF Done: -923.122527413 Eh
Zero-point correction 0.214030 Eh
Thermal correction to Energy 0.230564 Eh
Thermal correction to Enthalpy 0.231508 Eh
Thermal correction to Gibbs Free Energy 0.170260 Eh
Sum of electronic and zero-point Energies -922.908498 Eh
Sum of electronic and thermal Energies -922.891963 Eh
Sum of electronic and thermal Enthalpies -922.891019 Eh
Sum of electronic and thermal Free Energies -922.952268 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7249 -7.3013 -0.7356 7.8279

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.0732 -100.9156 -111.1226 28.4670 1.7685 0.7636

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