GENERAL INFO

Title: 000154550
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97601
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 10 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: -834.539318244 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8213 0.7751 -2.4012 4.5792

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.8328 -90.2149 -109.0590 -1.6405 -7.2050 1.9897

JOB |

Energies

Energy Value Units
SCF Done: -834.539290436 Eh
Zero-point correction 0.198025 Eh
Thermal correction to Energy 0.213080 Eh
Thermal correction to Enthalpy 0.214024 Eh
Thermal correction to Gibbs Free Energy 0.154348 Eh
Sum of electronic and zero-point Energies -834.341266 Eh
Sum of electronic and thermal Energies -834.326210 Eh
Sum of electronic and thermal Enthalpies -834.325266 Eh
Sum of electronic and thermal Free Energies -834.384942 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5278 -0.1945 2.9133 4.5794

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.4167 -90.5060 -109.5321 3.6368 3.6153 -4.0536

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