GENERAL INFO

Title: 000004550
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4863
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 11 N 3 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: -927.716439613 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7350 -0.2809 0.0815 5.7424

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.3562 -102.6577 -104.5680 -0.6749 0.6311 -0.5837

JOB |

Energies

Energy Value Units
SCF Done: -927.716413037 Eh
Zero-point correction 0.216095 Eh
Thermal correction to Energy 0.234129 Eh
Thermal correction to Enthalpy 0.235073 Eh
Thermal correction to Gibbs Free Energy 0.169164 Eh
Sum of electronic and zero-point Energies -927.500318 Eh
Sum of electronic and thermal Energies -927.482284 Eh
Sum of electronic and thermal Enthalpies -927.481340 Eh
Sum of electronic and thermal Free Energies -927.547249 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7120 -0.5682 0.1475 5.7421

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.0623 -102.7684 -104.5949 -2.2728 1.0848 -0.5158

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