GENERAL INFO

Title: 000166764
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103552
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 12 N 2 O 4
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: -835.689533908 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6653 1.0900 2.0724 4.3495

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.0494 -100.6137 -100.0331 1.5967 15.8351 0.7486

JOB |

Energies

Energy Value Units
SCF Done: -835.689469766 Eh
Zero-point correction 0.219675 Eh
Thermal correction to Energy 0.235505 Eh
Thermal correction to Enthalpy 0.236450 Eh
Thermal correction to Gibbs Free Energy 0.174073 Eh
Sum of electronic and zero-point Energies -835.469794 Eh
Sum of electronic and thermal Energies -835.453964 Eh
Sum of electronic and thermal Enthalpies -835.453020 Eh
Sum of electronic and thermal Free Energies -835.515397 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7454 -1.6743 1.4439 4.3492

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.2583 -99.7577 -99.3427 6.4746 -14.1331 -1.3551

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