GENERAL INFO

Title: 000277625
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173527
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: -985.379123073 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.5644 -1.3841 -0.4442 9.6742

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.3874 -130.7580 -117.0538 2.6248 0.2149 -3.2516

JOB |

Energies

Energy Value Units
SCF Done: -985.379091432 Eh
Zero-point correction 0.277707 Eh
Thermal correction to Energy 0.297756 Eh
Thermal correction to Enthalpy 0.298700 Eh
Thermal correction to Gibbs Free Energy 0.227018 Eh
Sum of electronic and zero-point Energies -985.101384 Eh
Sum of electronic and thermal Energies -985.081336 Eh
Sum of electronic and thermal Enthalpies -985.080392 Eh
Sum of electronic and thermal Free Energies -985.152073 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.6010 -1.0353 0.5818 9.6741

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.5680 -130.9165 -117.0628 -2.8783 -0.4217 3.1883

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