GENERAL INFO

Title: 000122847
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91749
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 13 N 3 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: -777.782545663 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0668 4.5865 1.4889 4.9387

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.5304 -97.5034 -91.7962 22.6814 -3.7058 -1.8825

JOB |

Energies

Energy Value Units
SCF Done: -777.782563625 Eh
Zero-point correction 0.227829 Eh
Thermal correction to Energy 0.242450 Eh
Thermal correction to Enthalpy 0.243394 Eh
Thermal correction to Gibbs Free Energy 0.185667 Eh
Sum of electronic and zero-point Energies -777.554735 Eh
Sum of electronic and thermal Energies -777.540114 Eh
Sum of electronic and thermal Enthalpies -777.539170 Eh
Sum of electronic and thermal Free Energies -777.596897 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9397 -4.8064 0.6364 4.9385

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.1855 -99.0445 -92.1363 -18.7298 12.4020 2.0139

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