GENERAL INFO

Title: 000289645
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183231
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H12N2O4
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: -797.682964590 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5173 1.5892 -3.5071 3.8850

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.4187 -101.0418 -94.9479 -7.0005 -14.3711 -5.1423

JOB |

Energies

Energy Value Units
SCF Done: -797.682987315 Eh
Zero-point correction 0.214799 Eh
Thermal correction to Energy 0.229656 Eh
Thermal correction to Enthalpy 0.230600 Eh
Thermal correction to Gibbs Free Energy 0.171039 Eh
Sum of electronic and zero-point Energies -797.468188 Eh
Sum of electronic and thermal Energies -797.453331 Eh
Sum of electronic and thermal Enthalpies -797.452387 Eh
Sum of electronic and thermal Free Energies -797.511948 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4295 0.3659 3.8436 3.8848

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.0403 -103.8892 -93.1457 13.2299 8.6707 -0.0746

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