GENERAL INFO

Title: 000225054
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134919
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H16N4O4
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: -985.627436845 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8161 0.1039 -0.3464 3.8332

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.7151 -120.8312 -119.1517 1.5744 -9.6076 2.0575

JOB |

Energies

Energy Value Units
SCF Done: -985.627431823 Eh
Zero-point correction 0.281717 Eh
Thermal correction to Energy 0.301910 Eh
Thermal correction to Enthalpy 0.302854 Eh
Thermal correction to Gibbs Free Energy 0.229163 Eh
Sum of electronic and zero-point Energies -985.345715 Eh
Sum of electronic and thermal Energies -985.325522 Eh
Sum of electronic and thermal Enthalpies -985.324578 Eh
Sum of electronic and thermal Free Energies -985.398269 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8180 0.0669 0.3367 3.8334

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.1408 -122.4286 -117.7568 -5.3727 -8.0886 -1.2057

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