GENERAL INFO

Title: 000005426
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2734
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: -910.722748019 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4731 0.4837 2.5754 5.1841

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.8280 -114.6991 -110.2229 -8.5908 -2.7682 1.2316

JOB |

Energies

Energy Value Units
SCF Done: -910.722735544 Eh
Zero-point correction 0.212427 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 -910.495057 Eh
Sum of electronic and thermal Enthalpies -910.494113 Eh
Sum of electronic and thermal Free Energies -910.553902 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4514 0.8214 -2.5266 5.1840

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.7423 -114.5140 -110.6905 8.6204 -1.5657 -1.6506

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