GENERAL INFO

Title: 000092142
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60205
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: -910.722748011 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4720 0.4834 -2.5772 5.1841

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.8337 -114.6988 -110.2263 -8.5898 2.7696 -1.2269

JOB |

Energies

Energy Value Units
SCF Done: -910.722735574 Eh
Zero-point correction 0.212426 Eh
Thermal correction to Energy 0.227678 Eh
Thermal correction to Enthalpy 0.228622 Eh
Thermal correction to Gibbs Free Energy 0.168834 Eh
Sum of electronic and zero-point Energies -910.510309 Eh
Sum of electronic and thermal Energies -910.495058 Eh
Sum of electronic and thermal Enthalpies -910.494113 Eh
Sum of electronic and thermal Free Energies -910.553901 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4514 0.8212 -2.5266 5.1839

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.7435 -114.5142 -110.6896 -8.6173 1.5674 -1.6500

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