GENERAL INFO

Title: 000272599
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171108
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: -873.758707196 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0784 -1.9064 -0.2032 2.8276

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.3766 -104.3210 -105.3700 6.5707 2.1648 -5.4428

JOB |

Energies

Energy Value Units
SCF Done: -873.758676600 Eh
Zero-point correction 0.229233 Eh
Thermal correction to Energy 0.243459 Eh
Thermal correction to Enthalpy 0.244403 Eh
Thermal correction to Gibbs Free Energy 0.187953 Eh
Sum of electronic and zero-point Energies -873.529443 Eh
Sum of electronic and thermal Energies -873.515217 Eh
Sum of electronic and thermal Enthalpies -873.514273 Eh
Sum of electronic and thermal Free Energies -873.570724 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0839 -1.8865 0.3072 2.8277

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.0928 -104.1148 -105.6887 -6.7852 2.0555 5.5477

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