GENERAL INFO

Title: 000058860
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38080
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -907.869198299 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.5901 3.2871 -2.0149 9.4156

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.4063 -105.2745 -110.3417 -3.4790 -7.1310 3.2283

JOB |

Energies

Energy Value Units
SCF Done: -907.869181224 Eh
Zero-point correction 0.226216 Eh
Thermal correction to Energy 0.245960 Eh
Thermal correction to Enthalpy 0.246904 Eh
Thermal correction to Gibbs Free Energy 0.176626 Eh
Sum of electronic and zero-point Energies -907.642965 Eh
Sum of electronic and thermal Energies -907.623221 Eh
Sum of electronic and thermal Enthalpies -907.622277 Eh
Sum of electronic and thermal Free Energies -907.692555 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.4609 3.7798 1.6663 9.4154

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.0907 -105.8834 -111.6928 6.5968 -7.6121 -2.6118

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