GENERAL INFO

Title: 000223723
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131595
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H12N4O2
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: -832.898542338 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3317 -1.0244 -1.2147 2.8217

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3521 -96.0039 -107.2990 -12.0555 4.4699 -7.7060

JOB |

Energies

Energy Value Units
SCF Done: -832.898527966 Eh
Zero-point correction 0.228247 Eh
Thermal correction to Energy 0.244568 Eh
Thermal correction to Enthalpy 0.245513 Eh
Thermal correction to Gibbs Free Energy 0.182584 Eh
Sum of electronic and zero-point Energies -832.670281 Eh
Sum of electronic and thermal Energies -832.653959 Eh
Sum of electronic and thermal Enthalpies -832.653015 Eh
Sum of electronic and thermal Free Energies -832.715944 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4303 -0.8449 1.1591 2.8220

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.8660 -95.7688 -107.9925 11.6597 5.3059 7.2597

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