GENERAL INFO

Title: 000271542
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171969
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: -873.807099739 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8557 -0.2390 0.4937 4.8866

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.2465 -114.5807 -104.7467 -15.7254 0.0545 0.0005

JOB |

Energies

Energy Value Units
SCF Done: -873.807096786 Eh
Zero-point correction 0.225680 Eh
Thermal correction to Energy 0.241552 Eh
Thermal correction to Enthalpy 0.242496 Eh
Thermal correction to Gibbs Free Energy 0.181599 Eh
Sum of electronic and zero-point Energies -873.581416 Eh
Sum of electronic and thermal Energies -873.565545 Eh
Sum of electronic and thermal Enthalpies -873.564601 Eh
Sum of electronic and thermal Free Energies -873.625497 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8506 0.2301 0.5443 4.8865

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.3079 -114.7105 -104.7065 -15.4784 -0.2987 0.4097

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