GENERAL INFO

Title: 000105116
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86871
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: -963.262045655 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7893 3.4650 -2.5935 5.7525

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.4562 -119.8834 -119.9836 -30.3947 -16.7309 -4.1747

JOB |

Energies

Energy Value Units
SCF Done: -963.262046910 Eh
Zero-point correction 0.250750 Eh
Thermal correction to Energy 0.267115 Eh
Thermal correction to Enthalpy 0.268059 Eh
Thermal correction to Gibbs Free Energy 0.205939 Eh
Sum of electronic and zero-point Energies -963.011297 Eh
Sum of electronic and thermal Energies -962.994932 Eh
Sum of electronic and thermal Enthalpies -962.993988 Eh
Sum of electronic and thermal Free Energies -963.056108 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8435 -2.2033 3.6696 5.7526

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.0996 -124.9436 -117.4190 34.2237 1.0560 -3.8270

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