GENERAL INFO

Title: 000001063
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1153
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -963.207420926 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4301 1.7660 3.8069 5.4200

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.2280 -123.4278 -122.3760 9.5610 11.9450 -16.0039

JOB |

Energies

Energy Value Units
SCF Done: -963.207410503 Eh
Zero-point correction 0.246953 Eh
Thermal correction to Energy 0.265171 Eh
Thermal correction to Enthalpy 0.266115 Eh
Thermal correction to Gibbs Free Energy 0.198604 Eh
Sum of electronic and zero-point Energies -962.960458 Eh
Sum of electronic and thermal Energies -962.942239 Eh
Sum of electronic and thermal Enthalpies -962.941295 Eh
Sum of electronic and thermal Free Energies -963.008806 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5758 3.1800 2.5464 5.4207

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.8044 -137.1921 -109.3641 11.1621 5.5287 -8.8077

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