GENERAL INFO

Title: 000175228
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105573
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 13 N 5 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: -925.223815028 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6480 -2.3994 -0.3138 4.3776

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.9665 -106.6996 -118.7965 -12.1493 2.9453 1.1704

JOB |

Energies

Energy Value Units
SCF Done: -925.223824863 Eh
Zero-point correction 0.244308 Eh
Thermal correction to Energy 0.261261 Eh
Thermal correction to Enthalpy 0.262206 Eh
Thermal correction to Gibbs Free Energy 0.198355 Eh
Sum of electronic and zero-point Energies -924.979516 Eh
Sum of electronic and thermal Energies -924.962563 Eh
Sum of electronic and thermal Enthalpies -924.961619 Eh
Sum of electronic and thermal Free Energies -925.025470 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6274 -2.4468 -0.1488 4.3781

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.9443 -106.1877 -118.2615 -12.4892 5.3304 0.5332

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