GENERAL INFO

Title: 000146700
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78491
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 11 N 3 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: -738.512343537 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7261 0.8661 -0.0007 2.8604

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.2762 -95.5470 -89.4729 -6.2853 0.0088 0.0027

JOB |

Energies

Energy Value Units
SCF Done: -738.512353822 Eh
Zero-point correction 0.197145 Eh
Thermal correction to Energy 0.211749 Eh
Thermal correction to Enthalpy 0.212693 Eh
Thermal correction to Gibbs Free Energy 0.154793 Eh
Sum of electronic and zero-point Energies -738.315209 Eh
Sum of electronic and thermal Energies -738.300605 Eh
Sum of electronic and thermal Enthalpies -738.299661 Eh
Sum of electronic and thermal Free Energies -738.357561 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7117 0.9101 -0.0007 2.8603

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.9863 -95.7638 -89.4731 -5.8098 0.0079 0.0026

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