GENERAL INFO

Title: 000264508
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162765
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H12N2O4
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: -835.675498130 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9114 2.8685 -1.7410 5.9482

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.1025 -94.5627 -105.3118 25.7387 5.1929 -6.2617

JOB |

Energies

Energy Value Units
SCF Done: -835.675503837 Eh
Zero-point correction 0.219628 Eh
Thermal correction to Energy 0.235931 Eh
Thermal correction to Enthalpy 0.236876 Eh
Thermal correction to Gibbs Free Energy 0.171559 Eh
Sum of electronic and zero-point Energies -835.455876 Eh
Sum of electronic and thermal Energies -835.439572 Eh
Sum of electronic and thermal Enthalpies -835.438628 Eh
Sum of electronic and thermal Free Energies -835.503945 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9761 2.7333 1.7747 5.9482

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.7546 -94.9848 -104.9715 -25.6076 3.4207 7.3394

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