GENERAL INFO

Title: 000232335
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139259
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: -873.691447963 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1467 2.3007 -2.2362 6.0649

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.7972 -116.1298 -106.2122 14.6723 -2.1208 -12.7379

JOB |

Energies

Energy Value Units
SCF Done: -873.691468343 Eh
Zero-point correction 0.223068 Eh
Thermal correction to Energy 0.240632 Eh
Thermal correction to Enthalpy 0.241577 Eh
Thermal correction to Gibbs Free Energy 0.174229 Eh
Sum of electronic and zero-point Energies -873.468401 Eh
Sum of electronic and thermal Energies -873.450836 Eh
Sum of electronic and thermal Enthalpies -873.449892 Eh
Sum of electronic and thermal Free Energies -873.517240 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5707 -1.7495 -1.6403 6.0650

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.1889 -119.5101 -107.2910 15.6047 4.6252 10.7661

Report data Creative Commons License
This HTML file Creative Commons License