GENERAL INFO

Title: 000295999
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186589
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H10N2O5
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: -985.752018625 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.6544 1.8986 -2.9335 10.2673

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.4032 -116.2042 -112.6397 -9.7347 13.0058 -3.7779

JOB |

Energies

Energy Value Units
SCF Done: -985.752006147 Eh
Zero-point correction 0.213452 Eh
Thermal correction to Energy 0.230397 Eh
Thermal correction to Enthalpy 0.231341 Eh
Thermal correction to Gibbs Free Energy 0.166825 Eh
Sum of electronic and zero-point Energies -985.538554 Eh
Sum of electronic and thermal Energies -985.521609 Eh
Sum of electronic and thermal Enthalpies -985.520665 Eh
Sum of electronic and thermal Free Energies -985.585181 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.5348 -3.8074 0.0736 10.2671

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.7060 -108.9321 -118.6015 -16.2670 0.6953 0.1269

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