GENERAL INFO

Title: 000294885
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185900
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H14N2O4
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: -875.023775184 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7585 0.9734 -1.2513 5.9727

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.2938 -104.8577 -100.7465 -1.2855 9.3028 -3.7823

JOB |

Energies

Energy Value Units
SCF Done: -875.023771022 Eh
Zero-point correction 0.248873 Eh
Thermal correction to Energy 0.266699 Eh
Thermal correction to Enthalpy 0.267643 Eh
Thermal correction to Gibbs Free Energy 0.198837 Eh
Sum of electronic and zero-point Energies -874.774898 Eh
Sum of electronic and thermal Energies -874.757072 Eh
Sum of electronic and thermal Enthalpies -874.756128 Eh
Sum of electronic and thermal Free Energies -874.824934 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8827 0.0696 -1.0344 5.9734

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.4971 -104.2809 -102.9883 -7.2107 9.4659 -2.6142

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