GENERAL INFO

Title: 000262424
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168430
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H10N2O3
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: -911.686313122 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0935 -0.2913 -0.3657 5.1149

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.2801 -114.6659 -116.5022 1.2329 0.7481 2.7406

JOB |

Energies

Energy Value Units
SCF Done: -911.686359456 Eh
Zero-point correction 0.220394 Eh
Thermal correction to Energy 0.235680 Eh
Thermal correction to Enthalpy 0.236624 Eh
Thermal correction to Gibbs Free Energy 0.176709 Eh
Sum of electronic and zero-point Energies -911.465966 Eh
Sum of electronic and thermal Energies -911.450680 Eh
Sum of electronic and thermal Enthalpies -911.449736 Eh
Sum of electronic and thermal Free Energies -911.509651 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1114 0.1896 0.0033 5.1149

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.1940 -112.5224 -118.4780 -1.1367 0.0380 -0.0035

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