GENERAL INFO

Title: 000186608
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112380
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 12 N 4 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: -869.955840470 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8988 0.8674 -3.7191 6.2115

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.0162 -107.0128 -98.8666 -5.1291 -3.9851 1.4190

JOB |

Energies

Energy Value Units
SCF Done: -869.955748241 Eh
Zero-point correction 0.227803 Eh
Thermal correction to Energy 0.244289 Eh
Thermal correction to Enthalpy 0.245233 Eh
Thermal correction to Gibbs Free Energy 0.180568 Eh
Sum of electronic and zero-point Energies -869.727945 Eh
Sum of electronic and thermal Energies -869.711459 Eh
Sum of electronic and thermal Enthalpies -869.710515 Eh
Sum of electronic and thermal Free Energies -869.775180 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9924 -2.9960 -2.1620 6.2109

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.8039 -105.6821 -97.7463 -2.3687 3.8508 3.4499

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