GENERAL INFO

Title: 000114881
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90040
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 15 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: -964.466538677 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.0460 -3.9017 -2.1032 10.9803

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.8809 -107.7701 -118.2858 -13.0734 -24.4676 -3.7209

JOB |

Energies

Energy Value Units
SCF Done: -964.466552711 Eh
Zero-point correction 0.272154 Eh
Thermal correction to Energy 0.290831 Eh
Thermal correction to Enthalpy 0.291775 Eh
Thermal correction to Gibbs Free Energy 0.224803 Eh
Sum of electronic and zero-point Energies -964.194399 Eh
Sum of electronic and thermal Energies -964.175722 Eh
Sum of electronic and thermal Enthalpies -964.174777 Eh
Sum of electronic and thermal Free Energies -964.241750 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.0955 3.8853 -1.8866 10.9806

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.7634 -109.6724 -116.2542 -14.9595 24.0776 4.8842

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