GENERAL INFO

Title: 000276003
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172950
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: -835.728785024 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9327 -1.9427 -0.4564 2.7781

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.5944 -92.1939 -99.1525 -16.2614 -4.4814 4.2565

JOB |

Energies

Energy Value Units
SCF Done: -835.728762652 Eh
Zero-point correction 0.218939 Eh
Thermal correction to Energy 0.235466 Eh
Thermal correction to Enthalpy 0.236410 Eh
Thermal correction to Gibbs Free Energy 0.172094 Eh
Sum of electronic and zero-point Energies -835.509823 Eh
Sum of electronic and thermal Energies -835.493297 Eh
Sum of electronic and thermal Enthalpies -835.492353 Eh
Sum of electronic and thermal Free Energies -835.556668 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8734 -2.0461 0.1498 2.7782

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.1444 -90.1468 -100.8455 -16.3155 0.7077 1.1509

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