GENERAL INFO

Title: 000134827
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70287
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: -910.712373079 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5822 1.7308 2.5256 3.1166

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.9837 -101.5715 -113.6431 -4.0546 -11.0702 -2.7713

JOB |

Energies

Energy Value Units
SCF Done: -910.712388721 Eh
Zero-point correction 0.209872 Eh
Thermal correction to Energy 0.226206 Eh
Thermal correction to Enthalpy 0.227150 Eh
Thermal correction to Gibbs Free Energy 0.165647 Eh
Sum of electronic and zero-point Energies -910.502517 Eh
Sum of electronic and thermal Energies -910.486182 Eh
Sum of electronic and thermal Enthalpies -910.485238 Eh
Sum of electronic and thermal Free Energies -910.546742 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4167 1.8677 2.4599 3.1166

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.5384 -101.5803 -112.3586 -5.1790 -10.5997 -3.1903

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