GENERAL INFO

Title: 000040813
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27809
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -946.015050250 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4085 3.4889 2.2381 6.8142

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.8176 -103.1472 -116.9016 10.8565 2.7971 1.3035

JOB |

Energies

Energy Value Units
SCF Done: -946.015052424 Eh
Zero-point correction 0.239079 Eh
Thermal correction to Energy 0.256425 Eh
Thermal correction to Enthalpy 0.257369 Eh
Thermal correction to Gibbs Free Energy 0.189965 Eh
Sum of electronic and zero-point Energies -945.775973 Eh
Sum of electronic and thermal Energies -945.758628 Eh
Sum of electronic and thermal Enthalpies -945.757683 Eh
Sum of electronic and thermal Free Energies -945.825087 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4641 -3.3838 -2.2640 6.8141

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.6467 -103.2177 -116.5084 -10.0241 -1.9648 1.8777

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