GENERAL INFO

Title: 000254498
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157271
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: -835.332828536 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9339 -1.4619 -1.7490 6.3566

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.8076 -107.5551 -96.0658 -9.4403 1.0486 -0.8907

JOB |

Energies

Energy Value Units
SCF Done: -835.332825344 Eh
Zero-point correction 0.203237 Eh
Thermal correction to Energy 0.218056 Eh
Thermal correction to Enthalpy 0.219001 Eh
Thermal correction to Gibbs Free Energy 0.158461 Eh
Sum of electronic and zero-point Energies -835.129589 Eh
Sum of electronic and thermal Energies -835.114769 Eh
Sum of electronic and thermal Enthalpies -835.113825 Eh
Sum of electronic and thermal Free Energies -835.174364 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8782 -1.6208 -1.7967 6.3568

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.8631 -96.1311 -106.8005 -1.6818 9.0257 -0.2715

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