GENERAL INFO

Title: 000227158
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143427
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: -873.517118191 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.4274 -4.6668 0.0029 8.7718

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.4886 -103.6355 -111.4688 -13.9984 0.0012 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -873.517118054 Eh
Zero-point correction 0.212401 Eh
Thermal correction to Energy 0.227287 Eh
Thermal correction to Enthalpy 0.228231 Eh
Thermal correction to Gibbs Free Energy 0.169579 Eh
Sum of electronic and zero-point Energies -873.304717 Eh
Sum of electronic and thermal Energies -873.289831 Eh
Sum of electronic and thermal Enthalpies -873.288887 Eh
Sum of electronic and thermal Free Energies -873.347539 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.4195 4.6792 0.0010 8.7718

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.5584 -103.3403 -111.4688 -14.1396 0.0006 -0.0035

Report data Creative Commons License
This HTML file Creative Commons License