GENERAL INFO

Title: 000256675
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162459
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H10N2O4
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: -1024.73218240 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8806 0.2139 1.0832 5.0040

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.7343 -128.1505 -132.4696 8.7233 21.5595 -0.3766

JOB |

Energies

Energy Value Units
SCF Done: -1024.73222089 Eh
Zero-point correction 0.226201 Eh
Thermal correction to Energy 0.243636 Eh
Thermal correction to Enthalpy 0.244580 Eh
Thermal correction to Gibbs Free Energy 0.178866 Eh
Sum of electronic and zero-point Energies -1024.506020 Eh
Sum of electronic and thermal Energies -1024.488585 Eh
Sum of electronic and thermal Enthalpies -1024.487641 Eh
Sum of electronic and thermal Free Energies -1024.553355 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9514 0.7246 -0.0129 5.0042

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.3441 -128.7025 -128.4903 23.8507 -0.0773 0.0310

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