GENERAL INFO

Title: 000274933
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169485
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: -873.622893947 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7812 -9.1124 0.0005 9.5274

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.6900 -100.7542 -114.1694 5.6586 -0.0024 -0.0007

JOB |

Energies

Energy Value Units
SCF Done: -873.622899123 Eh
Zero-point correction 0.213448 Eh
Thermal correction to Energy 0.228717 Eh
Thermal correction to Enthalpy 0.229661 Eh
Thermal correction to Gibbs Free Energy 0.170435 Eh
Sum of electronic and zero-point Energies -873.409452 Eh
Sum of electronic and thermal Energies -873.394182 Eh
Sum of electronic and thermal Enthalpies -873.393238 Eh
Sum of electronic and thermal Free Energies -873.452464 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0548 9.0243 0.0005 9.5273

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.0457 -101.3969 -114.1694 4.5661 0.0022 0.0002

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