GENERAL INFO

Title: 000264166
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163307
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H10N2O4
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: -986.712633548 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6549 -3.0690 -2.1434 6.7817

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.8596 -120.5675 -123.9346 33.2719 -5.4775 3.0905

JOB |

Energies

Energy Value Units
SCF Done: -986.712594470 Eh
Zero-point correction 0.222069 Eh
Thermal correction to Energy 0.238507 Eh
Thermal correction to Enthalpy 0.239451 Eh
Thermal correction to Gibbs Free Energy 0.177361 Eh
Sum of electronic and zero-point Energies -986.490526 Eh
Sum of electronic and thermal Energies -986.474088 Eh
Sum of electronic and thermal Enthalpies -986.473144 Eh
Sum of electronic and thermal Free Energies -986.535234 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5090 2.3009 3.2168 6.7817

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.5627 -121.8462 -123.5774 -33.9948 -4.5479 1.1324

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