GENERAL INFO

Title: 000159624
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96454
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -910.557368053 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8124 8.5862 0.5159 9.4087

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.4261 -102.4691 -113.1937 2.7091 -0.0740 0.3817

JOB |

Energies

Energy Value Units
SCF Done: -910.557364713 Eh
Zero-point correction 0.208204 Eh
Thermal correction to Energy 0.223920 Eh
Thermal correction to Enthalpy 0.224864 Eh
Thermal correction to Gibbs Free Energy 0.162866 Eh
Sum of electronic and zero-point Energies -910.349161 Eh
Sum of electronic and thermal Energies -910.333445 Eh
Sum of electronic and thermal Enthalpies -910.332501 Eh
Sum of electronic and thermal Free Energies -910.394499 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9288 8.5491 0.0358 9.4087

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.3540 -102.1628 -113.2055 3.2443 0.3602 0.0074

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