GENERAL INFO

Title: 000271875
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171694
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H10N2O4
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: -948.574095741 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1729 2.8320 1.1084 3.0461

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.7289 -118.6439 -115.3348 -8.3724 6.6950 -0.4523

JOB |

Energies

Energy Value Units
SCF Done: -948.574067849 Eh
Zero-point correction 0.214650 Eh
Thermal correction to Energy 0.230718 Eh
Thermal correction to Enthalpy 0.231662 Eh
Thermal correction to Gibbs Free Energy 0.170034 Eh
Sum of electronic and zero-point Energies -948.359418 Eh
Sum of electronic and thermal Energies -948.343350 Eh
Sum of electronic and thermal Enthalpies -948.342406 Eh
Sum of electronic and thermal Free Energies -948.404034 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4147 0.0446 -3.0169 3.0456

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.6635 -115.8561 -120.0676 8.3290 2.4040 -1.3930

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