GENERAL INFO

Title: 000169408
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102829
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 14 N 4 O 4
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: -946.310984476 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9809 0.7453 -2.8884 6.6835

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.0384 -107.1439 -107.1433 -0.5353 17.8481 -3.8134

JOB |

Energies

Energy Value Units
SCF Done: -946.310982180 Eh
Zero-point correction 0.253935 Eh
Thermal correction to Energy 0.271535 Eh
Thermal correction to Enthalpy 0.272479 Eh
Thermal correction to Gibbs Free Energy 0.205521 Eh
Sum of electronic and zero-point Energies -946.057047 Eh
Sum of electronic and thermal Energies -946.039447 Eh
Sum of electronic and thermal Enthalpies -946.038503 Eh
Sum of electronic and thermal Free Energies -946.105462 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9174 0.8577 2.9867 6.6837

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.9778 -107.5795 -107.6178 1.8941 18.6424 2.8895

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