GENERAL INFO

Title: 000292137
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181340
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: -873.764720232 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5927 -4.5778 -2.8577 5.4290

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.7033 -117.6497 -108.3603 -15.7940 -9.2553 -10.2800

JOB |

Energies

Energy Value Units
SCF Done: -873.764689153 Eh
Zero-point correction 0.222372 Eh
Thermal correction to Energy 0.240535 Eh
Thermal correction to Enthalpy 0.241480 Eh
Thermal correction to Gibbs Free Energy 0.173489 Eh
Sum of electronic and zero-point Energies -873.542317 Eh
Sum of electronic and thermal Energies -873.524154 Eh
Sum of electronic and thermal Enthalpies -873.523210 Eh
Sum of electronic and thermal Free Energies -873.591200 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6470 -5.3833 -0.2759 5.4290

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.3734 -123.7623 -101.6641 -17.6223 -1.0948 0.1612

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