GENERAL INFO

Title: 000226626
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154233
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H12N2O4
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: -873.835965100 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3646 -1.6305 -1.3449 3.9734

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.8101 -120.1715 -101.9615 -12.4881 9.3406 -5.6346

JOB |

Energies

Energy Value Units
SCF Done: -873.835971219 Eh
Zero-point correction 0.228293 Eh
Thermal correction to Energy 0.244330 Eh
Thermal correction to Enthalpy 0.245274 Eh
Thermal correction to Gibbs Free Energy 0.183453 Eh
Sum of electronic and zero-point Energies -873.607678 Eh
Sum of electronic and thermal Energies -873.591641 Eh
Sum of electronic and thermal Enthalpies -873.590697 Eh
Sum of electronic and thermal Free Energies -873.652518 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3462 -1.2052 -1.7713 3.9733

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.0419 -115.1881 -106.4726 -15.6333 4.7004 -9.3499

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