GENERAL INFO

Title: 000128589
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66008
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 16 N 4 O 4
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: -985.483909142 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.2096 2.9585 3.7909 10.3894

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.6348 -118.7896 -118.0778 -3.5308 4.9637 -8.7947

JOB |

Energies

Energy Value Units
SCF Done: -985.483813478 Eh
Zero-point correction 0.282161 Eh
Thermal correction to Energy 0.300703 Eh
Thermal correction to Enthalpy 0.301647 Eh
Thermal correction to Gibbs Free Energy 0.235388 Eh
Sum of electronic and zero-point Energies -985.201652 Eh
Sum of electronic and thermal Energies -985.183111 Eh
Sum of electronic and thermal Enthalpies -985.182166 Eh
Sum of electronic and thermal Free Energies -985.248425 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.3222 2.0766 -4.0887 10.3891

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.8853 -115.7850 -121.1968 4.9898 4.4662 8.5649

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