GENERAL INFO

Title: 000288575
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184039
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H11N3O3
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: -738.581176052 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4271 1.1907 -0.7867 3.7123

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.8416 -98.1986 -83.7151 -8.6904 -6.6063 -6.6940

JOB |

Energies

Energy Value Units
SCF Done: -738.581184793 Eh
Zero-point correction 0.199960 Eh
Thermal correction to Energy 0.213320 Eh
Thermal correction to Enthalpy 0.214264 Eh
Thermal correction to Gibbs Free Energy 0.160373 Eh
Sum of electronic and zero-point Energies -738.381225 Eh
Sum of electronic and thermal Energies -738.367865 Eh
Sum of electronic and thermal Enthalpies -738.366921 Eh
Sum of electronic and thermal Free Energies -738.420812 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2630 -1.4099 -1.0697 3.7120

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.7062 -97.3434 -83.9468 -10.7353 5.6573 6.1825

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