GENERAL INFO

Title: 000271541
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171970
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: -873.761971621 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0588 1.2879 0.3766 2.4575

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.0335 -108.6684 -104.8707 12.1409 1.2954 5.6185

JOB |

Energies

Energy Value Units
SCF Done: -873.761967650 Eh
Zero-point correction 0.225145 Eh
Thermal correction to Energy 0.241446 Eh
Thermal correction to Enthalpy 0.242391 Eh
Thermal correction to Gibbs Free Energy 0.179200 Eh
Sum of electronic and zero-point Energies -873.536822 Eh
Sum of electronic and thermal Energies -873.520521 Eh
Sum of electronic and thermal Enthalpies -873.519577 Eh
Sum of electronic and thermal Free Energies -873.582768 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0273 -1.3267 0.4112 2.4575

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.5668 -109.0343 -105.0445 11.8448 -0.4732 -5.3589

Report data Creative Commons License
This HTML file Creative Commons License