GENERAL INFO

Title: 000292401
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181145
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H10N2O3
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: -873.530247760 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1099 1.3273 -0.0006 3.3814

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.4077 -94.0101 -111.2910 21.3994 -0.0016 0.0012

JOB |

Energies

Energy Value Units
SCF Done: -873.530278663 Eh
Zero-point correction 0.213408 Eh
Thermal correction to Energy 0.228053 Eh
Thermal correction to Enthalpy 0.228997 Eh
Thermal correction to Gibbs Free Energy 0.171513 Eh
Sum of electronic and zero-point Energies -873.316871 Eh
Sum of electronic and thermal Energies -873.302226 Eh
Sum of electronic and thermal Enthalpies -873.301282 Eh
Sum of electronic and thermal Free Energies -873.358766 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1577 1.2092 -0.0006 3.3813

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.6520 -92.5658 -111.2913 19.7060 -0.0017 0.0012

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