GENERAL INFO

Title: 000052241
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34046
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 10 N 4 O 3
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: -792.734668425 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.4996 -0.1650 0.2365 8.5045

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.2687 -84.4173 -97.6270 -8.2679 1.5285 0.2498

JOB |

Energies

Energy Value Units
SCF Done: -792.734666995 Eh
Zero-point correction 0.194448 Eh
Thermal correction to Energy 0.209250 Eh
Thermal correction to Enthalpy 0.210194 Eh
Thermal correction to Gibbs Free Energy 0.151665 Eh
Sum of electronic and zero-point Energies -792.540219 Eh
Sum of electronic and thermal Energies -792.525417 Eh
Sum of electronic and thermal Enthalpies -792.524473 Eh
Sum of electronic and thermal Free Energies -792.583002 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.5028 -0.1681 0.0026 8.5045

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.7200 -84.3779 -97.6942 -8.6456 -0.0090 0.0189

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