GENERAL INFO

Title: 000273969
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170188
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H10N2O3
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: -835.401829609 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2813 -0.7324 -0.0003 0.7845

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.6165 -95.2597 -107.2876 5.4030 0.0005 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -835.401831446 Eh
Zero-point correction 0.203283 Eh
Thermal correction to Energy 0.217515 Eh
Thermal correction to Enthalpy 0.218459 Eh
Thermal correction to Gibbs Free Energy 0.159759 Eh
Sum of electronic and zero-point Energies -835.198548 Eh
Sum of electronic and thermal Energies -835.184316 Eh
Sum of electronic and thermal Enthalpies -835.183372 Eh
Sum of electronic and thermal Free Energies -835.242072 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2749 0.7348 0.0003 0.7845

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.5467 -95.3066 -107.2876 -5.1737 -0.0005 0.0000

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