GENERAL INFO

Title: 000097051
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62056
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 15 N 3 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: -816.140072003 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0606 1.8685 0.8089 6.3935

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.6965 -89.8407 -99.2270 -3.7691 3.6420 2.3148

JOB |

Energies

Energy Value Units
SCF Done: -816.140078271 Eh
Zero-point correction 0.248774 Eh
Thermal correction to Energy 0.265811 Eh
Thermal correction to Enthalpy 0.266755 Eh
Thermal correction to Gibbs Free Energy 0.201400 Eh
Sum of electronic and zero-point Energies -815.891304 Eh
Sum of electronic and thermal Energies -815.874267 Eh
Sum of electronic and thermal Enthalpies -815.873323 Eh
Sum of electronic and thermal Free Energies -815.938678 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9102 1.9768 -1.4283 6.3936

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.6700 -92.2854 -96.2007 4.1244 2.7859 -4.5521

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