GENERAL INFO

Title: 000097528
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63002
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 11 N 5 O 5
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: -998.131749762 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.0775 -3.2764 1.6814 10.7293

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.1512 -97.7722 -109.4805 22.1983 -0.3386 -8.1460

JOB |

Energies

Energy Value Units
SCF Done: -998.131793407 Eh
Zero-point correction 0.217833 Eh
Thermal correction to Energy 0.234086 Eh
Thermal correction to Enthalpy 0.235030 Eh
Thermal correction to Gibbs Free Energy 0.173862 Eh
Sum of electronic and zero-point Energies -997.913961 Eh
Sum of electronic and thermal Energies -997.897707 Eh
Sum of electronic and thermal Enthalpies -997.896763 Eh
Sum of electronic and thermal Free Energies -997.957931 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.2553 2.0071 2.4338 10.7295

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.7318 -101.8388 -107.1000 -19.2564 -15.0664 7.3978

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