GENERAL INFO

Title: 000093489
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65128
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 14 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: -836.825237242 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3948 1.4180 -0.3524 3.6959

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.0716 -103.7315 -99.6400 30.5592 -5.3142 -2.2829

JOB |

Energies

Energy Value Units
SCF Done: -836.825249007 Eh
Zero-point correction 0.239617 Eh
Thermal correction to Energy 0.257040 Eh
Thermal correction to Enthalpy 0.257984 Eh
Thermal correction to Gibbs Free Energy 0.191654 Eh
Sum of electronic and zero-point Energies -836.585632 Eh
Sum of electronic and thermal Energies -836.568209 Eh
Sum of electronic and thermal Enthalpies -836.567265 Eh
Sum of electronic and thermal Free Energies -836.633595 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3758 -1.4742 0.3019 3.6960

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.2818 -104.4201 -99.6242 -30.7489 4.8452 -2.5549

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