GENERAL INFO

Title: 000296506
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189691
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: -835.737163656 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6104 -0.0939 -0.4821 7.6263

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.0523 -99.6981 -96.2290 -1.0592 -3.3459 6.1629

JOB |

Energies

Energy Value Units
SCF Done: -835.737168438 Eh
Zero-point correction 0.220696 Eh
Thermal correction to Energy 0.236614 Eh
Thermal correction to Enthalpy 0.237558 Eh
Thermal correction to Gibbs Free Energy 0.177535 Eh
Sum of electronic and zero-point Energies -835.516473 Eh
Sum of electronic and thermal Energies -835.500554 Eh
Sum of electronic and thermal Enthalpies -835.499610 Eh
Sum of electronic and thermal Free Energies -835.559633 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.6057 -0.1053 0.5487 7.6262

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.4323 -100.5161 -95.4871 0.9771 -3.7153 -5.8483

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