GENERAL INFO

Title: 000289433
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183414
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H10N2O4
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: -948.586429767 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.4262 -1.5435 -0.0066 9.5517

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.5117 -109.6729 -111.4846 5.7023 0.0266 0.0193

JOB |

Energies

Energy Value Units
SCF Done: -948.586430592 Eh
Zero-point correction 0.213892 Eh
Thermal correction to Energy 0.229555 Eh
Thermal correction to Enthalpy 0.230499 Eh
Thermal correction to Gibbs Free Energy 0.168534 Eh
Sum of electronic and zero-point Energies -948.372538 Eh
Sum of electronic and thermal Energies -948.356876 Eh
Sum of electronic and thermal Enthalpies -948.355932 Eh
Sum of electronic and thermal Free Energies -948.417896 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.4384 1.4662 -0.0066 9.5516

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.3572 -109.4963 -111.4847 -5.0803 0.0212 0.0031

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