GENERAL INFO

Title: 000284177
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180166
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: -985.604026965 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5370 -0.5324 1.8288 4.9206

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.9630 -136.3042 -114.3746 -0.6412 3.8581 -1.3531

JOB |

Energies

Energy Value Units
SCF Done: -985.603986364 Eh
Zero-point correction 0.211175 Eh
Thermal correction to Energy 0.228728 Eh
Thermal correction to Enthalpy 0.229672 Eh
Thermal correction to Gibbs Free Energy 0.163991 Eh
Sum of electronic and zero-point Energies -985.392811 Eh
Sum of electronic and thermal Energies -985.375259 Eh
Sum of electronic and thermal Enthalpies -985.374314 Eh
Sum of electronic and thermal Free Energies -985.439995 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4783 -0.1281 2.0351 4.9207

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.8622 -135.0171 -116.0817 0.4119 -3.4843 -5.2116

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