GENERAL INFO

Title: 000252855
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158832
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: -873.737886817 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8630 1.0950 1.3552 8.0537

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.8694 -96.7619 -104.0165 -11.2811 -9.4018 3.4711

JOB |

Energies

Energy Value Units
SCF Done: -873.737864510 Eh
Zero-point correction 0.225556 Eh
Thermal correction to Energy 0.242195 Eh
Thermal correction to Enthalpy 0.243139 Eh
Thermal correction to Gibbs Free Energy 0.176913 Eh
Sum of electronic and zero-point Energies -873.512309 Eh
Sum of electronic and thermal Energies -873.495670 Eh
Sum of electronic and thermal Enthalpies -873.494725 Eh
Sum of electronic and thermal Free Energies -873.560952 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.9306 1.4012 -0.0019 8.0534

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.5022 -94.7821 -104.9493 13.7929 0.0161 -0.0009

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