GENERAL INFO

Title: 000185646
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110972
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: -869.999202558 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1621 1.1039 2.4088 4.9340

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.2929 -101.2178 -110.9254 6.2468 0.1450 3.4186

JOB |

Energies

Energy Value Units
SCF Done: -869.999208496 Eh
Zero-point correction 0.227284 Eh
Thermal correction to Energy 0.244243 Eh
Thermal correction to Enthalpy 0.245187 Eh
Thermal correction to Gibbs Free Energy 0.180930 Eh
Sum of electronic and zero-point Energies -869.771924 Eh
Sum of electronic and thermal Energies -869.754966 Eh
Sum of electronic and thermal Enthalpies -869.754022 Eh
Sum of electronic and thermal Free Energies -869.818278 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1253 -0.3461 -2.6841 4.9338

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.5800 -105.0360 -107.9584 -0.6367 3.0199 -4.9037

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