GENERAL INFO

Title: 000273352
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170623
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: -875.038732481 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3209 -2.1503 -6.0169 7.7134

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.7713 -95.0542 -101.2154 3.5328 7.6628 -0.7656

JOB |

Energies

Energy Value Units
SCF Done: -875.038624997 Eh
Zero-point correction 0.248837 Eh
Thermal correction to Energy 0.266624 Eh
Thermal correction to Enthalpy 0.267568 Eh
Thermal correction to Gibbs Free Energy 0.198291 Eh
Sum of electronic and zero-point Energies -874.789788 Eh
Sum of electronic and thermal Energies -874.772001 Eh
Sum of electronic and thermal Enthalpies -874.771057 Eh
Sum of electronic and thermal Free Energies -874.840334 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5313 -1.1488 -6.1356 7.7135

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.5054 -94.7550 -101.9775 1.1169 6.6927 0.4856

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