GENERAL INFO

Title: 000266343
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165944
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: -985.528745816 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2501 -2.3856 -2.7179 5.5805

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.1948 -114.7367 -119.8021 10.7619 11.8518 -4.4672

JOB |

Energies

Energy Value Units
SCF Done: -985.528807776 Eh
Zero-point correction 0.282704 Eh
Thermal correction to Energy 0.301479 Eh
Thermal correction to Enthalpy 0.302423 Eh
Thermal correction to Gibbs Free Energy 0.234641 Eh
Sum of electronic and zero-point Energies -985.246104 Eh
Sum of electronic and thermal Energies -985.227329 Eh
Sum of electronic and thermal Enthalpies -985.226385 Eh
Sum of electronic and thermal Free Energies -985.294167 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1473 -3.3432 -1.6623 5.5803

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.4067 -119.4758 -116.3062 13.8961 6.9639 -5.5226

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