GENERAL INFO

Title: 000270755
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172518
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H15N3O4
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: -815.928539780 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8847 1.5628 -0.9308 2.6193

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.2007 -93.7943 -93.2557 -0.1350 0.8836 0.2912

JOB |

Energies

Energy Value Units
SCF Done: -815.928419748 Eh
Zero-point correction 0.245015 Eh
Thermal correction to Energy 0.262033 Eh
Thermal correction to Enthalpy 0.262977 Eh
Thermal correction to Gibbs Free Energy 0.199807 Eh
Sum of electronic and zero-point Energies -815.683405 Eh
Sum of electronic and thermal Energies -815.666387 Eh
Sum of electronic and thermal Enthalpies -815.665442 Eh
Sum of electronic and thermal Free Energies -815.728612 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2188 -0.9068 1.0559 2.6193

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.7638 -93.4253 -93.2846 0.9415 -0.9151 0.0871

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